4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol

C89H88F8N30O5 — CID 159388802

About 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol

4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol (PubChem CID 159388802) has the molecular formula C89H88F8N30O5 and a molecular weight of 1809.87 g/mol. Its IUPAC name is 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol.

Molecular Properties

• Compound Name: 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol
• PubChem CID: 159388802
• Molecular Formula: C89H88F8N30O5
• Molecular Weight: 1809.87 g/mol
• Exact Mass: 1808.74
• IUPAC Name: 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3C[C@H]4CC3CC4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC4C(N)C4C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3C[C@H](N)C4(CC4)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(CO)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c12
• InChI: InChI=1S/C23H23F2N7O2.C23H23F2N7O.C22H22F2N8O.C21H20F2N8O/c1-10-3-12-4-11(10)8-32(12)22-18-17-19(25)14(24)5-15(26-2)20(17)29-21(18)30-23(31-22)34-13-6-27-16(9-33)28-7-13;1-10-3-4-13(8-28-10)33-23-30-21-18(17-19(25)14(24)7-16(27-2)20(17)29-21)22(31-23)32-9-11-5-12(32)6-15(11)26;1-27-12-6-11(23)17(24)15-16-19(29-18(12)15)30-21(33-10-2-3-14(26)28-7-10)31-20(16)32-8-13(25)22(9-32)4-5-22;1-26-12-4-11(22)16(23)14-15-19(28-18(12)14)29-21(32-8-2-3-13(24)27-5-8)30-20(15)31-6-9-10(7-31)17(9)25/h5-7,10-12,26,33H,3-4,8-9H2,1-2H3,(H,29,30,31);3-4,7-8,11-12,15,27H,5-6,9,26H2,1-2H3,(H,29,30,31);2-3,6-7,13,27H,4-5,8-9,25H2,1H3,(H2,26,28)(H,29,30,31);2-5,9-10,17,26H,6-7,25H2,1H3,(H2,24,27)(H,28,29,30)/t10-,11-,12+;11-,12?,15?;13-;/m110./s1
• InChIKey: LLVPWFOZGSTDSL-CAQHYIRASA-N
• XLogP: 13.31
• TPSA: 479.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.87
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol?

The IUPAC name of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol (CID 159388802) is 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol.

What is the SMILES notation for 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol?

The canonical SMILES for 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3C[C@H]4CC3CC4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3CC4C(N)C4C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(N)nc3)nc(N3C[C@H](N)C4(CC4)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(CO)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4C)c12.

What is the InChIKey of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol?

The InChIKey is LLVPWFOZGSTDSL-CAQHYIRASA-N. The full InChI is InChI=1S/C23H23F2N7O2.C23H23F2N7O.C22H22F2N8O.C21H20F2N8O/c1-10-3-12-4-11(10)8-32(12)22-18-17-19(25)14(24)5-15(26-2)20(17)29-21(18)30-23(31-22)34-13-6-27-16(9-33)28-7-13;1-10-3-4-13(8-28-10)33-23-30-21-18(17-19(25)14(24)7-16(27-2)20(17)29-21)22(31-23)32-9-11-5-12(32)6-15(11)26;1-27-12-6-11(23)17(24)15-16-19(29-18(12)15)30-21(33-10-2-3-14(26)28-7-10)31-20(16)32-8-13(25)22(9-32)4-5-22;1-26-12-4-11(22)16(23)14-15-19(28-18(12)14)29-21(32-8-2-3-13(24)27-5-8)30-20(15)31-6-9-10(7-31)17(9)25/h5-7,10-12,26,33H,3-4,8-9H2,1-2H3,(H,29,30,31);3-4,7-8,11-12,15,27H,5-6,9,26H2,1-2H3,(H,29,30,31);2-3,6-7,13,27H,4-5,8-9,25H2,1H3,(H2,26,28)(H,29,30,31);2-5,9-10,17,26H,6-7,25H2,1H3,(H2,24,27)(H,28,29,30)/t10-,11-,12+;11-,12?,15?;13-;/m110./s1.

What are the key properties of 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol?

4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol has a molecular weight of 1809.87 g/mol, XLogP of 13.31, 17 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine;[5-[[5,6-difluoro-8-(methylamino)-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol is sourced from PubChem (CID 159388802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).