3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol

C119H124F6N38O12S — CID 158293803

IUPAC3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCOCC3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)C(=O)N(C)C4O)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C26H31FN8O3.C25H25FN8O3.C24H27FN8O2.C24H22FN7O2S.C20H19F2N7O2/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37;1-28-17-5-11(26)4-14-18-21(30-19(14)17)31-25(32-22(18)34-9-10-3-12(34)6-16(10)27)37-13-7-15-20(29-8-13)24(36)33(2)23(15)35;1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34;1-27-18-6-12(25)5-15-20-22(29-21(15)18)30-24(31-23(20)32-10-11-4-13(32)7-16(11)26)34-14-8-19-17(28-9-14)2-3-35(19)33;1-10-24-8-11(9-25-10)31-20-27-18-15(19(28-20)29-3-5-30-6-4-29)14-16(22)12(21)7-13(23-2)17(14)26-18/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33);4-5,7-8,10,12,16,24,28,36H,3,6,9,27H2,1-2H3,(H,30,31,32);6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32);2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31);7-9,23H,3-6H2,1-2H3,(H,26,27,28)/t15-,17-,21-;10-,12-,16-,24?;13-,15-,18-;11-,13-,16-,35?;/m1111./s1
InChIKeyGLRAWKXIALKJFT-SIJAZEPUSA-N
MW2424.61 g/mol
LogP14.31
Rot. Bonds28

About 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol

3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 158293803) has the molecular formula C119H124F6N38O12S and a molecular weight of 2424.61 g/mol. Its IUPAC name is 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID158293803
Molecular FormulaC119H124F6N38O12S
Molecular Weight2424.61 g/mol
Exact Mass2422.99
IUPAC Name3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCOCC3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)C(=O)N(C)C4O)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C26H31FN8O3.C25H25FN8O3.C24H27FN8O2.C24H22FN7O2S.C20H19F2N7O2/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37;1-28-17-5-11(26)4-14-18-21(30-19(14)17)31-25(32-22(18)34-9-10-3-12(34)6-16(10)27)37-13-7-15-20(29-8-13)24(36)33(2)23(15)35;1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34;1-27-18-6-12(25)5-15-20-22(29-21(15)18)30-24(31-23(20)32-10-11-4-13(32)7-16(11)26)34-14-8-19-17(28-9-14)2-3-35(19)33;1-10-24-8-11(9-25-10)31-20-27-18-15(19(28-20)29-3-5-30-6-4-29)14-16(22)12(21)7-13(23-2)17(14)26-18/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33);4-5,7-8,10,12,16,24,28,36H,3,6,9,27H2,1-2H3,(H,30,31,32);6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32);2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31);7-9,23H,3-6H2,1-2H3,(H,26,27,28)/t15-,17-,21-;10-,12-,16-,24?;13-,15-,18-;11-,13-,16-,35?;/m1111./s1
InChIKeyGLRAWKXIALKJFT-SIJAZEPUSA-N
XLogP14.31
TPSA628.31 Ų
H-Bond Donors17
H-Bond Acceptors44
Rotatable Bonds28
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002424.61
LogP ≤ 514.31
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1044

Analyze 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol (CID 158293803) is 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCOCC3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)C(=O)N(C)C4O)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is GLRAWKXIALKJFT-SIJAZEPUSA-N. The full InChI is InChI=1S/C26H31FN8O3.C25H25FN8O3.C24H27FN8O2.C24H22FN7O2S.C20H19F2N7O2/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37;1-28-17-5-11(26)4-14-18-21(30-19(14)17)31-25(32-22(18)34-9-10-3-12(34)6-16(10)27)37-13-7-15-20(29-8-13)24(36)33(2)23(15)35;1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34;1-27-18-6-12(25)5-15-20-22(29-21(15)18)30-24(31-23(20)32-10-11-4-13(32)7-16(11)26)34-14-8-19-17(28-9-14)2-3-35(19)33;1-10-24-8-11(9-25-10)31-20-27-18-15(19(28-20)29-3-5-30-6-4-29)14-16(22)12(21)7-13(23-2)17(14)26-18/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33);4-5,7-8,10,12,16,24,28,36H,3,6,9,27H2,1-2H3,(H,30,31,32);6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32);2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31);7-9,23H,3-6H2,1-2H3,(H,26,27,28)/t15-,17-,21-;10-,12-,16-,24?;13-,15-,18-;11-,13-,16-,35?;/m1111./s1.
What are the key properties of 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol?
3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 2424.61 g/mol, XLogP of 14.31, 28 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-7-hydroxy-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol;2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 158293803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).