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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine

C112H107F8N37O11S2 — CID 158831752

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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine
SMILESC=Cc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCOCC3)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/C25H25FN8O3.C24H22FN7O2S.C23H21F2N7O.C20H20F2N8O3S.C20H19F2N7O2/c1-28-17-5-11(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;1-27-18-6-12(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;1-3-11-5-15(24)19(25)17-18-21(29-20(11)17)30-23(33-14-7-27-10(2)28-8-14)31-22(18)32-9-12-4-13(32)6-16(12)26;1-9-25-6-10(7-26-9)33-20-28-18-15(14-16(22)12(21)5-13(24-2)17(14)27-18)19(29-20)30-4-3-11(8-30)34(23,31)32;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/h4-5,7-8,10,12,16,24,28,36H,3,6,9,27H2,1-2H3,(H,30,31,32);2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31);3,5,7-8,12-13,16H,1,4,6,9,26H2,2H3,(H,29,30,31);5-7,11,24H,3-4,8H2,1-2H3,(H2,23,31,32)(H,27,28,29);7-9,23H,3-6H2,1-2H3,(H,26,27,28)/t10-,12-,16-,24?;11-,13-,16-,35?;12-,13-,16-;;/m111../s1
InChIKeyIXCZCANFVIUQSE-FNTLEOLJSA-N
MW2363.45 g/mol
LogP15.17
Rot. Bonds21

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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine

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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine (PubChem CID 158831752) has the molecular formula C112H107F8N37O11S2 and a molecular weight of 2363.45 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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine.

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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine
PubChem CID158831752
Molecular FormulaC112H107F8N37O11S2
Molecular Weight2363.45 g/mol
Exact Mass2361.83
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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine
SMILESC=Cc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCOCC3)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/C25H25FN8O3.C24H22FN7O2S.C23H21F2N7O.C20H20F2N8O3S.C20H19F2N7O2/c1-28-17-5-11(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;1-27-18-6-12(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;1-3-11-5-15(24)19(25)17-18-21(29-20(11)17)30-23(33-14-7-27-10(2)28-8-14)31-22(18)32-9-12-4-13(32)6-16(12)26;1-9-25-6-10(7-26-9)33-20-28-18-15(14-16(22)12(21)5-13(24-2)17(14)27-18)19(29-20)30-4-3-11(8-30)34(23,31)32;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/h4-5,7-8,10,12,16,24,28,36H,3,6,9,27H2,1-2H3,(H,30,31,32);2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31);3,5,7-8,12-13,16H,1,4,6,9,26H2,2H3,(H,29,30,31);5-7,11,24H,3-4,8H2,1-2H3,(H2,23,31,32)(H,27,28,29);7-9,23H,3-6H2,1-2H3,(H,26,27,28)/t10-,12-,16-,24?;11-,13-,16-,35?;12-,13-,16-;;/m111../s1
InChIKeyIXCZCANFVIUQSE-FNTLEOLJSA-N
XLogP15.17
TPSA626.50 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds21
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.45
LogP ≤ 515.17
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine 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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine (CID 158831752) 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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine.
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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine is C=Cc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCOCC3)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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
The InChIKey is IXCZCANFVIUQSE-FNTLEOLJSA-N. The full InChI is InChI=1S/C25H25FN8O3.C24H22FN7O2S.C23H21F2N7O.C20H20F2N8O3S.C20H19F2N7O2/c1-28-17-5-11(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;1-27-18-6-12(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;1-3-11-5-15(24)19(25)17-18-21(29-20(11)17)30-23(33-14-7-27-10(2)28-8-14)31-22(18)32-9-12-4-13(32)6-16(12)26;1-9-25-6-10(7-26-9)33-20-28-18-15(14-16(22)12(21)5-13(24-2)17(14)27-18)19(29-20)30-4-3-11(8-30)34(23,31)32;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/h4-5,7-8,10,12,16,24,28,36H,3,6,9,27H2,1-2H3,(H,30,31,32);2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31);3,5,7-8,12-13,16H,1,4,6,9,26H2,2H3,(H,29,30,31);5-7,11,24H,3-4,8H2,1-2H3,(H2,23,31,32)(H,27,28,29);7-9,23H,3-6H2,1-2H3,(H,26,27,28)/t10-,12-,16-,24?;11-,13-,16-,35?;12-,13-,16-;;/m111../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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine?
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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine has a molecular weight of 2363.45 g/mol, XLogP of 15.17, 21 rotatable bonds, 14 hydrogen bond donors, and 41 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;1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide;5,6-difluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-8-amine;(1R,4R,5R)-2-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-amine is sourced from PubChem (CID 158831752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).