4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide

C110H120F6N40O9S — CID 158882814

About 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide

4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide (PubChem CID 158882814) has the molecular formula C110H120F6N40O9S and a molecular weight of 2292.50 g/mol. Its IUPAC name is 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
• PubChem CID: 158882814
• Molecular Formula: C110H120F6N40O9S
• Molecular Weight: 2292.50 g/mol
• Exact Mass: 2290.98
• IUPAC Name: 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
• SMILES: CCc1ncc(Oc2nc(N3CCC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)cn1.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4(CCCC4N)C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(CN)nc3)nc(N3CCC4(CC[C@H]4N)C3)c12
• InChI: InChI=1S/C24H26F2N8O2.C24H27FN8O.C23H26FN9O.C20H21FN8O3S.C19H20FN7O2/c1-11(35)20-29-7-12(8-30-20)36-23-32-21-17(16-18(26)13(25)6-14(28-2)19(16)31-21)22(33-23)34-9-24(10-34)5-3-4-15(24)27;1-3-18-28-10-14(11-29-18)34-23-31-21-19(15-8-13(25)9-16(27-2)20(15)30-21)22(32-23)33-7-6-24(12-33)5-4-17(24)26;1-27-15-7-12(24)6-14-18-20(30-19(14)15)31-22(34-13-9-28-17(8-25)29-10-13)32-21(18)33-5-4-23(11-33)3-2-16(23)26;1-10-24-7-12(8-25-10)32-20-27-18-16(14-5-11(21)6-15(23-2)17(14)26-18)19(28-20)29-4-3-13(9-29)33(22,30)31;1-9(28)16-22-7-11(8-23-16)29-19-25-17-14(18(26-19)27(3)4)12-5-10(20)6-13(21-2)15(12)24-17/h6-8,11,15,28,35H,3-5,9-10,27H2,1-2H3,(H,31,32,33);8-11,17,27H,3-7,12,26H2,1-2H3,(H,30,31,32);6-7,9-10,16,27H,2-5,8,11,25-26H2,1H3,(H,30,31,32);5-8,13,23H,3-4,9H2,1-2H3,(H2,22,30,31)(H,26,27,28);5-9,21,28H,1-4H3,(H,24,25,26)/t;17-,24?;16-,23?;;/m.11../s1
• InChIKey: JDFXMZHUYVHMJV-GNROKTACSA-N
• XLogP: 14.83
• TPSA: 663.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2292.50
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?

The IUPAC name of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide (CID 158882814) is 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide.

What is the SMILES notation for 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?

The canonical SMILES for 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide is CCc1ncc(Oc2nc(N3CCC4(CC[C@H]4N)C3)c3c(n2)[nH]c2c(NC)cc(F)cc23)cn1.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N3CC4(CCCC4N)C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)nc3)nc(N(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(S(N)(=O)=O)C3)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(CN)nc3)nc(N3CCC4(CC[C@H]4N)C3)c12.

What is the InChIKey of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?

The InChIKey is JDFXMZHUYVHMJV-GNROKTACSA-N. The full InChI is InChI=1S/C24H26F2N8O2.C24H27FN8O.C23H26FN9O.C20H21FN8O3S.C19H20FN7O2/c1-11(35)20-29-7-12(8-30-20)36-23-32-21-17(16-18(26)13(25)6-14(28-2)19(16)31-21)22(33-23)34-9-24(10-34)5-3-4-15(24)27;1-3-18-28-10-14(11-29-18)34-23-31-21-19(15-8-13(25)9-16(27-2)20(15)30-21)22(32-23)33-7-6-24(12-33)5-4-17(24)26;1-27-15-7-12(24)6-14-18-20(30-19(14)15)31-22(34-13-9-28-17(8-25)29-10-13)32-21(18)33-5-4-23(11-33)3-2-16(23)26;1-10-24-7-12(8-25-10)32-20-27-18-16(14-5-11(21)6-15(23-2)17(14)26-18)19(28-20)29-4-3-13(9-29)33(22,30)31;1-9(28)16-22-7-11(8-23-16)29-19-25-17-14(18(26-19)27(3)4)12-5-10(20)6-13(21-2)15(12)24-17/h6-8,11,15,28,35H,3-5,9-10,27H2,1-2H3,(H,31,32,33);8-11,17,27H,3-7,12,26H2,1-2H3,(H,30,31,32);6-7,9-10,16,27H,2-5,8,11,25-26H2,1H3,(H,30,31,32);5-8,13,23H,3-4,9H2,1-2H3,(H2,22,30,31)(H,26,27,28);5-9,21,28H,1-4H3,(H,24,25,26)/t;17-,24?;16-,23?;;/m.11../s1.

What are the key properties of 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide?

4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide has a molecular weight of 2292.50 g/mol, XLogP of 14.83, 25 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-[2-(aminomethyl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;1-[5-[[4-(dimethylamino)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 158882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).