N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C255H294F2N60O54S3 — CID 160554074

IUPACN-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC1=Cc2c(cccc2Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3[nH]ncc23)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ccc12)S(C)(=O)=O.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12)S(C)(=O)=O.CN(c1cnccc1CNc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C27H30N6O5.C27H28N6O5.C26H31N7O6S.C26H27N7O5.C26H26N6O4.C25H26FN5O5.C25H31N7O5.C25H33N5O7S.C24H30FN5O5.C24H32N6O7S/c2*1-2-20(34)15-18-5-3-4-6-21(18)31-26-24-25(29-17-28-24)32-27(33-26)30-19-7-8-22-23(16-19)38-14-12-36-10-9-35-11-13-37-22;1-33(40(2,34)35)21-17-27-7-5-18(21)16-29-25-20-6-8-28-24(20)31-26(32-25)30-19-3-4-22-23(15-19)39-14-12-37-10-9-36-11-13-38-22;1-2-22(34)29-17-4-3-5-18(14-17)30-25-23-24(28-16-27-23)32-26(33-25)31-19-6-7-20-21(15-19)38-13-11-36-9-8-35-10-12-37-20;1-3-17-4-2-6-20(19(17)5-1)30-25-23-24(28-16-27-23)31-26(32-25)29-18-7-8-21-22(15-18)36-14-12-34-10-9-33-11-13-35-21;1-2-23(32)28-17-4-3-5-18(14-17)29-24-20(26)16-27-25(31-24)30-19-6-7-21-22(15-19)36-13-11-34-9-8-33-10-12-35-21;1-2-22(33)32-7-3-4-18(16-32)27-23-19-15-26-31-24(19)30-25(29-23)28-17-5-6-20-21(14-17)37-13-11-35-9-8-34-10-12-36-20;1-30(38(2,31)32)19-4-3-5-20(19)37-24-18-8-9-26-23(18)28-25(29-24)27-17-6-7-21-22(16-17)36-15-13-34-11-10-33-12-14-35-21;1-2-22(31)30-7-3-4-18(16-30)27-23-19(25)15-26-24(29-23)28-17-5-6-20-21(14-17)35-13-11-33-9-8-32-10-12-34-20;1-30(38(2,31)32)18-4-3-5-19(18)37-23-17-15-25-29-22(17)27-24(28-23)26-16-6-7-20-21(14-16)36-13-11-34-9-8-33-10-12-35-20/h3-8,16-17H,2,9-15H2,1H3,(H3,28,29,30,31,32,33);2-8,16-17H,1,9-15H2,(H3,28,29,30,31,32,33);3-8,15,17H,9-14,16H2,1-2H3,(H3,28,29,30,31,32);2-7,14-16H,1,8-13H2,(H,29,34)(H3,27,28,30,31,32,33);1-2,4-8,15-16H,3,9-14H2,(H3,27,28,29,30,31,32);2-7,14-16H,1,8-13H2,(H,28,32)(H2,27,29,30,31);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H3,26,27,28,29,30,31);6-9,16,19-20H,3-5,10-15H2,1-2H3,(H2,26,27,28,29);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H2,26,27,28,29);6-7,14-15,18-19H,3-5,8-13H2,1-2H3,(H2,25,26,27,28,29)/t;;;;;;18-;19-,20-;18-;18-,19-/m......0101/s1
InChIKeyQYLKFEWFDYAYAZ-LEVZRIETSA-N
MW5197.72 g/mol
LogP33.06
Rot. Bonds59

About N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 160554074) has the molecular formula C255H294F2N60O54S3 and a molecular weight of 5197.72 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID160554074
Molecular FormulaC255H294F2N60O54S3
Molecular Weight5197.72 g/mol
Exact Mass5194.12
IUPAC NameN-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC1=Cc2c(cccc2Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3[nH]ncc23)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ccc12)S(C)(=O)=O.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12)S(C)(=O)=O.CN(c1cnccc1CNc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ccc12)S(C)(=O)=O
InChIInChI=1S/C27H30N6O5.C27H28N6O5.C26H31N7O6S.C26H27N7O5.C26H26N6O4.C25H26FN5O5.C25H31N7O5.C25H33N5O7S.C24H30FN5O5.C24H32N6O7S/c2*1-2-20(34)15-18-5-3-4-6-21(18)31-26-24-25(29-17-28-24)32-27(33-26)30-19-7-8-22-23(16-19)38-14-12-36-10-9-35-11-13-37-22;1-33(40(2,34)35)21-17-27-7-5-18(21)16-29-25-20-6-8-28-24(20)31-26(32-25)30-19-3-4-22-23(15-19)39-14-12-37-10-9-36-11-13-38-22;1-2-22(34)29-17-4-3-5-18(14-17)30-25-23-24(28-16-27-23)32-26(33-25)31-19-6-7-20-21(15-19)38-13-11-36-9-8-35-10-12-37-20;1-3-17-4-2-6-20(19(17)5-1)30-25-23-24(28-16-27-23)31-26(32-25)29-18-7-8-21-22(15-18)36-14-12-34-10-9-33-11-13-35-21;1-2-23(32)28-17-4-3-5-18(14-17)29-24-20(26)16-27-25(31-24)30-19-6-7-21-22(15-19)36-13-11-34-9-8-33-10-12-35-21;1-2-22(33)32-7-3-4-18(16-32)27-23-19-15-26-31-24(19)30-25(29-23)28-17-5-6-20-21(14-17)37-13-11-35-9-8-34-10-12-36-20;1-30(38(2,31)32)19-4-3-5-20(19)37-24-18-8-9-26-23(18)28-25(29-24)27-17-6-7-21-22(16-17)36-15-13-34-11-10-33-12-14-35-21;1-2-22(31)30-7-3-4-18(16-30)27-23-19(25)15-26-24(29-23)28-17-5-6-20-21(14-17)35-13-11-33-9-8-32-10-12-34-20;1-30(38(2,31)32)18-4-3-5-19(18)37-23-17-15-25-29-22(17)27-24(28-23)26-16-6-7-20-21(14-16)36-13-11-34-9-8-33-10-12-35-20/h3-8,16-17H,2,9-15H2,1H3,(H3,28,29,30,31,32,33);2-8,16-17H,1,9-15H2,(H3,28,29,30,31,32,33);3-8,15,17H,9-14,16H2,1-2H3,(H3,28,29,30,31,32);2-7,14-16H,1,8-13H2,(H,29,34)(H3,27,28,30,31,32,33);1-2,4-8,15-16H,3,9-14H2,(H3,27,28,29,30,31,32);2-7,14-16H,1,8-13H2,(H,28,32)(H2,27,29,30,31);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H3,26,27,28,29,30,31);6-9,16,19-20H,3-5,10-15H2,1-2H3,(H2,26,27,28,29);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H2,26,27,28,29);6-7,14-15,18-19H,3-5,8-13H2,1-2H3,(H2,25,26,27,28,29)/t;;;;;;18-;19-,20-;18-;18-,19-/m......0101/s1
InChIKeyQYLKFEWFDYAYAZ-LEVZRIETSA-N
XLogP33.06
TPSA1323.65 Ų
H-Bond Donors28
H-Bond Acceptors99
Rotatable Bonds59
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005197.72
LogP ≤ 533.06
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1099

Analyze N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-methylsulfonyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]piperidine-4-carboxamide
CID 159905050
N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide;1-methylsulfonyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]piperidine-4-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 160658912
CID 160963393
CID 160963393
2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[3-(2-morpholin-4-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158069460
CID 159070651
CID 159070651
CID 159284531
CID 159284531
tert-butyl 7-[[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-(2,6-difluorophenyl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]acetamide;2,6-difluoro-N-[5-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;3-N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-N-phenylpyrazine-2,3-dicarboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-phenyltetrazole-5-carboxamide;N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159435809
2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160757148
CID 161672191
CID 161672191

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 160554074) is N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C1=Cc2c(cccc2Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3[nH]ncc23)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ccc12)S(C)(=O)=O.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12)S(C)(=O)=O.CN(c1cnccc1CNc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ccc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QYLKFEWFDYAYAZ-LEVZRIETSA-N. The full InChI is InChI=1S/C27H30N6O5.C27H28N6O5.C26H31N7O6S.C26H27N7O5.C26H26N6O4.C25H26FN5O5.C25H31N7O5.C25H33N5O7S.C24H30FN5O5.C24H32N6O7S/c2*1-2-20(34)15-18-5-3-4-6-21(18)31-26-24-25(29-17-28-24)32-27(33-26)30-19-7-8-22-23(16-19)38-14-12-36-10-9-35-11-13-37-22;1-33(40(2,34)35)21-17-27-7-5-18(21)16-29-25-20-6-8-28-24(20)31-26(32-25)30-19-3-4-22-23(15-19)39-14-12-37-10-9-36-11-13-38-22;1-2-22(34)29-17-4-3-5-18(14-17)30-25-23-24(28-16-27-23)32-26(33-25)31-19-6-7-20-21(15-19)38-13-11-36-9-8-35-10-12-37-20;1-3-17-4-2-6-20(19(17)5-1)30-25-23-24(28-16-27-23)31-26(32-25)29-18-7-8-21-22(15-18)36-14-12-34-10-9-33-11-13-35-21;1-2-23(32)28-17-4-3-5-18(14-17)29-24-20(26)16-27-25(31-24)30-19-6-7-21-22(15-19)36-13-11-34-9-8-33-10-12-35-21;1-2-22(33)32-7-3-4-18(16-32)27-23-19-15-26-31-24(19)30-25(29-23)28-17-5-6-20-21(14-17)37-13-11-35-9-8-34-10-12-36-20;1-30(38(2,31)32)19-4-3-5-20(19)37-24-18-8-9-26-23(18)28-25(29-24)27-17-6-7-21-22(16-17)36-15-13-34-11-10-33-12-14-35-21;1-2-22(31)30-7-3-4-18(16-30)27-23-19(25)15-26-24(29-23)28-17-5-6-20-21(14-17)35-13-11-33-9-8-32-10-12-34-20;1-30(38(2,31)32)18-4-3-5-19(18)37-23-17-15-25-29-22(17)27-24(28-23)26-16-6-7-20-21(14-16)36-13-11-34-9-8-33-10-12-35-20/h3-8,16-17H,2,9-15H2,1H3,(H3,28,29,30,31,32,33);2-8,16-17H,1,9-15H2,(H3,28,29,30,31,32,33);3-8,15,17H,9-14,16H2,1-2H3,(H3,28,29,30,31,32);2-7,14-16H,1,8-13H2,(H,29,34)(H3,27,28,30,31,32,33);1-2,4-8,15-16H,3,9-14H2,(H3,27,28,29,30,31,32);2-7,14-16H,1,8-13H2,(H,28,32)(H2,27,29,30,31);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H3,26,27,28,29,30,31);6-9,16,19-20H,3-5,10-15H2,1-2H3,(H2,26,27,28,29);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H2,26,27,28,29);6-7,14-15,18-19H,3-5,8-13H2,1-2H3,(H2,25,26,27,28,29)/t;;;;;;18-;19-,20-;18-;18-,19-/m......0101/s1.
What are the key properties of N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 5197.72 g/mol, XLogP of 33.06, 59 rotatable bonds, 28 hydrogen bond donors, and 99 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;N-methyl-N-[(1R,2R)-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;N-methyl-N-[4-[[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]butan-2-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3S)-3-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160554074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).