4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C94H95Cl4N29O4 — CID 158571283

About 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 158571283) has the molecular formula C94H95Cl4N29O4 and a molecular weight of 1836.80 g/mol. Its IUPAC name is 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 158571283
• Molecular Formula: C94H95Cl4N29O4
• Molecular Weight: 1836.80 g/mol
• Exact Mass: 1833.69
• IUPAC Name: 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CC4NCCC[C@@H]4C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3cccnc3)nc(N3CC4(CC4N)C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3cnc4ccccc4c3)nc(N3CCCC4(CC4N)C3)c12
• InChI: InChI=1S/C27H26ClN7O.C24H26ClN7O.C22H23ClN8O.C21H20ClN7O/c1-30-20-11-16(28)10-18-22-24(32-23(18)20)33-26(36-17-9-15-5-2-3-6-19(15)31-13-17)34-25(22)35-8-4-7-27(14-35)12-21(27)29;1-13-5-6-16(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;1-26-14-7-11(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;1-24-14-6-11(22)5-13-16-18(26-17(13)14)27-20(30-12-3-2-4-25-8-12)28-19(16)29-9-21(10-29)7-15(21)23/h2-3,5-6,9-11,13,21,30H,4,7-8,12,14,29H2,1H3,(H,32,33,34);5-6,8-10,14,19,26-27H,3-4,7,11-12H2,1-2H3,(H,29,30,31);2-3,6-7,9,15,26H,4-5,8,10,24H2,1H3,(H2,25,27)(H,28,29,30);2-6,8,15,24H,7,9-10,23H2,1H3,(H,26,27,28)/t;14-,19?;15-,22-;/m.10./s1
• InChIKey: HSCMRAJVTYJFQM-JXYNDXPOSA-N
• XLogP: 16.99
• TPSA: 431.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.80
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine (CID 158571283) is 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CC4NCCC[C@@H]4C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC[C@]4(C[C@@H]4N)C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3cccnc3)nc(N3CC4(CC4N)C3)c12.CNc1cc(Cl)cc2c1[nH]c1nc(Oc3cnc4ccccc4c3)nc(N3CCCC4(CC4N)C3)c12.

What is the InChIKey of 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is HSCMRAJVTYJFQM-JXYNDXPOSA-N. The full InChI is InChI=1S/C27H26ClN7O.C24H26ClN7O.C22H23ClN8O.C21H20ClN7O/c1-30-20-11-16(28)10-18-22-24(32-23(18)20)33-26(36-17-9-15-5-2-3-6-19(15)31-13-17)34-25(22)35-8-4-7-27(14-35)12-21(27)29;1-13-5-6-16(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;1-26-14-7-11(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;1-24-14-6-11(22)5-13-16-18(26-17(13)14)27-20(30-12-3-2-4-25-8-12)28-19(16)29-9-21(10-29)7-15(21)23/h2-3,5-6,9-11,13,21,30H,4,7-8,12,14,29H2,1H3,(H,32,33,34);5-6,8-10,14,19,26-27H,3-4,7,11-12H2,1-2H3,(H,29,30,31);2-3,6-7,9,15,26H,4-5,8,10,24H2,1H3,(H2,25,27)(H,28,29,30);2-6,8,15,24H,7,9-10,23H2,1H3,(H,26,27,28)/t;14-,19?;15-,22-;/m.10./s1.

What are the key properties of 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 1836.80 g/mol, XLogP of 16.99, 16 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR)-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-[(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-(2-amino-5-azaspiro[2.3]hexan-5-yl)-6-chloro-N-methyl-2-pyridin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-(2-amino-5-azaspiro[2.5]octan-5-yl)-6-chloro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 158571283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).