4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine

C92H100Cl3FN30O4 — CID 157426376

About 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine (PubChem CID 157426376) has the molecular formula C92H100Cl3FN30O4 and a molecular weight of 1815.37 g/mol. Its IUPAC name is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine.

Molecular Properties

• Compound Name: 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine
• PubChem CID: 157426376
• Molecular Formula: C92H100Cl3FN30O4
• Molecular Weight: 1815.37 g/mol
• Exact Mass: 1812.76
• IUPAC Name: 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine
• SMILES: CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3C[C@H]4CCCN[C@H]4C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC4[C@@H](C[C@@H]4N)C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.CNc1cc(F)c(C)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(NC3CCCC[C@@H]3N)c12
• InChI: InChI=1S/C24H26ClN7O.C24H28FN7O.2C22H23ClN8O/c1-13-5-6-16(10-28-13)33-24-30-22-20(17-8-15(25)9-18(26-2)21(17)29-22)23(31-24)32-11-14-4-3-7-27-19(14)12-32;1-12-8-9-14(11-28-12)33-24-31-22(29-17-7-5-4-6-16(17)26)20-19-13(2)15(25)10-18(27-3)21(19)30-23(20)32-24;1-26-16-6-11(23)5-13-18-20(28-19(13)16)29-22(32-12-2-3-17(25)27-7-12)30-21(18)31-8-10-4-15(24)14(10)9-31;1-26-14-7-11(23)6-13-17-19(28-18(13)14)29-21(32-12-2-3-16(25)27-9-12)30-20(17)31-5-4-22(10-31)8-15(22)24/h5-6,8-10,14,19,26-27H,3-4,7,11-12H2,1-2H3,(H,29,30,31);8-11,16-17,27H,4-7,26H2,1-3H3,(H2,29,30,31,32);2-3,5-7,10,14-15,26H,4,8-9,24H2,1H3,(H2,25,27)(H,28,29,30);2-3,6-7,9,15,26H,4-5,8,10,24H2,1H3,(H2,25,27)(H,28,29,30)/t14-,19+;16-,17?;10-,14?,15-;15-,22-/m1000/s1
• InChIKey: BPZUWOJGYRYGQH-LGCDLCBFSA-N
• XLogP: 16.13
• TPSA: 466.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.37
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine?

The IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine (CID 157426376) is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine.

What is the SMILES notation for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine?

The canonical SMILES for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine is CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3C[C@H]4CCCN[C@H]4C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC4[C@@H](C[C@@H]4N)C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.CNc1cc(F)c(C)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(NC3CCCC[C@@H]3N)c12.

What is the InChIKey of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine?

The InChIKey is BPZUWOJGYRYGQH-LGCDLCBFSA-N. The full InChI is InChI=1S/C24H26ClN7O.C24H28FN7O.2C22H23ClN8O/c1-13-5-6-16(10-28-13)33-24-30-22-20(17-8-15(25)9-18(26-2)21(17)29-22)23(31-24)32-11-14-4-3-7-27-19(14)12-32;1-12-8-9-14(11-28-12)33-24-31-22(29-17-7-5-4-6-16(17)26)20-19-13(2)15(25)10-18(27-3)21(19)30-23(20)32-24;1-26-16-6-11(23)5-13-18-20(28-19(13)16)29-22(32-12-2-3-17(25)27-7-12)30-21(18)31-8-10-4-15(24)14(10)9-31;1-26-14-7-11(23)6-13-17-19(28-18(13)14)29-21(32-12-2-3-16(25)27-9-12)30-20(17)31-5-4-22(10-31)8-15(22)24/h5-6,8-10,14,19,26-27H,3-4,7,11-12H2,1-2H3,(H,29,30,31);8-11,16-17,27H,4-7,26H2,1-3H3,(H2,29,30,31,32);2-3,5-7,10,14-15,26H,4,8-9,24H2,1H3,(H2,25,27)(H,28,29,30);2-3,6-7,9,15,26H,4-5,8,10,24H2,1H3,(H2,25,27)(H,28,29,30)/t14-,19+;16-,17?;10-,14?,15-;15-,22-/m1000/s1.

What are the key properties of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine?

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine has a molecular weight of 1815.37 g/mol, XLogP of 16.13, 17 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-chloro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(1R,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-6-chloro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-N-[(2S)-2-aminocyclohexyl]-6-fluoro-8-N,5-dimethyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indole-4,8-diamine is sourced from PubChem (CID 157426376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).