4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C94H88F6N28O4 — CID 158202935

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

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 158202935) has the molecular formula C94H88F6N28O4 and a molecular weight of 1787.92 g/mol. Its IUPAC name is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 158202935
• Molecular Formula: C94H88F6N28O4
• Molecular Weight: 1787.92 g/mol
• Exact Mass: 1786.74
• IUPAC Name: 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1c(F)cc(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CC4C(N)C4C3)c12.CNc1c(F)cc(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3C[C@H](N)C4(CC4)C3)c12.CNc1c(F)ccc2c1[nH]c1nc(Oc3cnc4ccccc4c3)nc(N3CC4C(N)C4C3)c12.CNc1c(F)ccc2c1[nH]c1nc(Oc3cnc4ccccc4c3)nc(N3CC[C@@H](N)C3)c12
• InChI: InChI=1S/C25H22FN7O.C24H22FN7O.C23H23F2N7O.C22H21F2N7O/c1-28-22-17(26)7-6-14-19-23(30-21(14)22)31-25(32-24(19)33-10-15-16(11-33)20(15)27)34-13-8-12-4-2-3-5-18(12)29-9-13;1-27-21-17(25)7-6-16-19-22(29-20(16)21)30-24(31-23(19)32-9-8-14(26)12-32)33-15-10-13-4-2-3-5-18(13)28-11-15;1-11-3-4-12(8-28-11)33-22-30-20-17(16-13(24)7-14(25)18(27-2)19(16)29-20)21(31-22)32-9-15(26)23(10-32)5-6-23;1-9-3-4-10(6-27-9)32-22-29-20-16(21(30-22)31-7-11-12(8-31)17(11)25)15-13(23)5-14(24)18(26-2)19(15)28-20/h2-9,15-16,20,28H,10-11,27H2,1H3,(H,30,31,32);2-7,10-11,14,27H,8-9,12,26H2,1H3,(H,29,30,31);3-4,7-8,15,27H,5-6,9-10,26H2,1-2H3,(H,29,30,31);3-6,11-12,17,26H,7-8,25H2,1-2H3,(H,28,29,30)/t;14-;15-;/m.10./s1
• InChIKey: GBDPRVSFYBDBKK-OILAWSDNSA-N
• XLogP: 15.37
• TPSA: 419.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.92
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine (CID 158202935) is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

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

The canonical SMILES for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1c(F)cc(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CC4C(N)C4C3)c12.CNc1c(F)cc(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3C[C@H](N)C4(CC4)C3)c12.CNc1c(F)ccc2c1[nH]c1nc(Oc3cnc4ccccc4c3)nc(N3CC4C(N)C4C3)c12.CNc1c(F)ccc2c1[nH]c1nc(Oc3cnc4ccccc4c3)nc(N3CC[C@@H](N)C3)c12.

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

The InChIKey is GBDPRVSFYBDBKK-OILAWSDNSA-N. The full InChI is InChI=1S/C25H22FN7O.C24H22FN7O.C23H23F2N7O.C22H21F2N7O/c1-28-22-17(26)7-6-14-19-23(30-21(14)22)31-25(32-24(19)33-10-15-16(11-33)20(15)27)34-13-8-12-4-2-3-5-18(12)29-9-13;1-27-21-17(25)7-6-16-19-22(29-20(16)21)30-24(31-23(19)32-9-8-14(26)12-32)33-15-10-13-4-2-3-5-18(13)28-11-15;1-11-3-4-12(8-28-11)33-22-30-20-17(16-13(24)7-14(25)18(27-2)19(16)29-20)21(31-22)32-9-15(26)23(10-32)5-6-23;1-9-3-4-10(6-27-9)32-22-29-20-16(21(30-22)31-7-11-12(8-31)17(11)25)15-13(23)5-14(24)18(26-2)19(15)28-20/h2-9,15-16,20,28H,10-11,27H2,1H3,(H,30,31,32);2-7,10-11,14,27H,8-9,12,26H2,1H3,(H,29,30,31);3-4,7-8,15,27H,5-6,9-10,26H2,1-2H3,(H,29,30,31);3-6,11-12,17,26H,7-8,25H2,1-2H3,(H,28,29,30)/t;14-;15-;/m.10./s1.

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

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 1787.92 g/mol, XLogP of 15.37, 16 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-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)-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-N-methyl-2-quinolin-3-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 158202935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).