1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine

C115H107F3N32O — CID 157446494

About 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine

1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine (PubChem CID 157446494) has the molecular formula C115H107F3N32O and a molecular weight of 2010.34 g/mol. Its IUPAC name is 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine.

Molecular Properties

• Compound Name: 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine
• PubChem CID: 157446494
• Molecular Formula: C115H107F3N32O
• Molecular Weight: 2010.34 g/mol
• Exact Mass: 2008.93
• IUPAC Name: 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine
• SMILES: C=CCc1nc(C)cc2cc(Nc3n[nH]c4cccnc34)ccc12.C=Cc1nc(C)cc2cc(Nc3n[nH]c4cccnc34)ccc12.COCCNc1nc(C)cc2cc(Nc3n[nH]c4cccnc34)ccc12.Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(C(C)C(F)(F)F)n1.Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(C2CC2)n1.Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(N(C)C2CCC2)n1
• InChI: InChI=1S/C21H22N6.C19H16F3N5.C19H20N6O.2C19H17N5.C18H15N5/c1-13-11-14-12-15(24-20-19-18(25-26-20)7-4-10-22-19)8-9-17(14)21(23-13)27(2)16-5-3-6-16;1-10-8-12-9-13(25-18-17-15(26-27-18)4-3-7-23-17)5-6-14(12)16(24-10)11(2)19(20,21)22;1-12-10-13-11-14(5-6-15(13)18(22-12)21-8-9-26-2)23-19-17-16(24-25-19)4-3-7-20-17;1-11-9-13-10-14(6-7-15(13)17(21-11)12-4-5-12)22-19-18-16(23-24-19)3-2-8-20-18;1-3-5-16-15-8-7-14(11-13(15)10-12(2)21-16)22-19-18-17(23-24-19)6-4-9-20-18;1-3-15-14-7-6-13(10-12(14)9-11(2)20-15)21-18-17-16(22-23-18)5-4-8-19-17/h4,7-12,16H,3,5-6H2,1-2H3,(H2,24,25,26);3-9,11H,1-2H3,(H2,25,26,27);3-7,10-11H,8-9H2,1-2H3,(H,21,22)(H2,23,24,25);2-3,6-10,12H,4-5H2,1H3,(H2,22,23,24);3-4,6-11H,1,5H2,2H3,(H2,22,23,24);3-10H,1H2,2H3,(H2,21,22,23)
• InChIKey: BSHBPOREDYBHDS-UHFFFAOYSA-N
• XLogP: 26.31
• TPSA: 423.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.34
LogP ≤ 5	26.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine?

The IUPAC name of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine (CID 157446494) is 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine.

What is the SMILES notation for 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine?

The canonical SMILES for 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine is C=CCc1nc(C)cc2cc(Nc3n[nH]c4cccnc34)ccc12.C=Cc1nc(C)cc2cc(Nc3n[nH]c4cccnc34)ccc12.COCCNc1nc(C)cc2cc(Nc3n[nH]c4cccnc34)ccc12.Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(C(C)C(F)(F)F)n1.Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(C2CC2)n1.Cc1cc2cc(Nc3n[nH]c4cccnc34)ccc2c(N(C)C2CCC2)n1.

What is the InChIKey of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine?

The InChIKey is BSHBPOREDYBHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.C19H16F3N5.C19H20N6O.2C19H17N5.C18H15N5/c1-13-11-14-12-15(24-20-19-18(25-26-20)7-4-10-22-19)8-9-17(14)21(23-13)27(2)16-5-3-6-16;1-10-8-12-9-13(25-18-17-15(26-27-18)4-3-7-23-17)5-6-14(12)16(24-10)11(2)19(20,21)22;1-12-10-13-11-14(5-6-15(13)18(22-12)21-8-9-26-2)23-19-17-16(24-25-19)4-3-7-20-17;1-11-9-13-10-14(6-7-15(13)17(21-11)12-4-5-12)22-19-18-16(23-24-19)3-2-8-20-18;1-3-5-16-15-8-7-14(11-13(15)10-12(2)21-16)22-19-18-17(23-24-19)6-4-9-20-18;1-3-15-14-7-6-13(10-12(14)9-11(2)20-15)21-18-17-16(22-23-18)5-4-8-19-17/h4,7-12,16H,3,5-6H2,1-2H3,(H2,24,25,26);3-9,11H,1-2H3,(H2,25,26,27);3-7,10-11H,8-9H2,1-2H3,(H,21,22)(H2,23,24,25);2-3,6-10,12H,4-5H2,1H3,(H2,22,23,24);3-4,6-11H,1,5H2,2H3,(H2,22,23,24);3-10H,1H2,2H3,(H2,21,22,23).

What are the key properties of 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine?

1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine has a molecular weight of 2010.34 g/mol, XLogP of 26.31, 23 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-cyclobutyl-1-N,3-dimethyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;1-cyclopropyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-ethenyl-3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-3-methyl-6-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinoline-1,6-diamine;3-methyl-1-prop-2-enyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1-(1,1,1-trifluoropropan-2-yl)isoquinolin-6-amine is sourced from PubChem (CID 157446494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).