1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine

C130H130F4N28O4 — CID 163484241

About 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine

1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine (PubChem CID 163484241) has the molecular formula C130H130F4N28O4 and a molecular weight of 2224.65 g/mol. Its IUPAC name is 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine.

Molecular Properties

• Compound Name: 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine
• PubChem CID: 163484241
• Molecular Formula: C130H130F4N28O4
• Molecular Weight: 2224.65 g/mol
• Exact Mass: 2223.08
• IUPAC Name: 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine
• SMILES: CC1(F)CC(Cc2nccc3cc(NC4=NCc5ccc(F)nc54)ccc23)C1.CC1(F)CC(Cc2nccc3cc(NC4=NCc5ncc(F)cc54)ccc23)C1.CN(CC1CCCO1)c1nccc2cc(NC3=NCc4cccnc43)ccc12.COCCN(C)c1nccc2cc(NC3=NCc4ncccc43)ccc12.c1cnc2c(c1)C(Nc1ccc3c(NCC4CCCOC4)nccc3c1)=NC2.c1cnc2c(c1)CN=C2Nc1ccc2c(NCC3CCCOC3)nccc2c1
• InChI: InChI=1S/2C22H20F2N4.3C22H23N5O.C20H21N5O/c1-22(24)10-13(11-22)8-18-17-4-3-16(9-14(17)6-7-25-18)27-21-20-15(12-26-21)2-5-19(23)28-20;1-22(24)9-13(10-22)6-19-17-3-2-16(7-14(17)4-5-25-19)28-21-18-8-15(23)11-26-20(18)12-27-21;1-27(14-18-5-3-11-28-18)22-19-7-6-17(12-15(19)8-10-24-22)26-21-20-16(13-25-21)4-2-9-23-20;1-4-19-20(23-8-1)13-26-22(19)27-17-5-6-18-16(11-17)7-9-24-21(18)25-12-15-3-2-10-28-14-15;1-4-17-13-26-22(20(17)23-8-1)27-18-5-6-19-16(11-18)7-9-24-21(19)25-12-15-3-2-10-28-14-15;1-25(10-11-26-2)20-16-6-5-15(12-14(16)7-9-22-20)24-19-17-4-3-8-21-18(17)13-23-19/h2-7,9,13H,8,10-12H2,1H3,(H,26,27);2-5,7-8,11,13H,6,9-10,12H2,1H3,(H,27,28);2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,25,26);2*1,4-9,11,15H,2-3,10,12-14H2,(H,24,25)(H,26,27);3-9,12H,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: CHEMSBNRYZVWOW-UHFFFAOYSA-N
• XLogP: 24.03
• TPSA: 368.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2224.65
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine?

The IUPAC name of 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine (CID 163484241) is 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine.

What is the SMILES notation for 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine?

The canonical SMILES for 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine is CC1(F)CC(Cc2nccc3cc(NC4=NCc5ccc(F)nc54)ccc23)C1.CC1(F)CC(Cc2nccc3cc(NC4=NCc5ncc(F)cc54)ccc23)C1.CN(CC1CCCO1)c1nccc2cc(NC3=NCc4cccnc43)ccc12.COCCN(C)c1nccc2cc(NC3=NCc4ncccc43)ccc12.c1cnc2c(c1)C(Nc1ccc3c(NCC4CCCOC4)nccc3c1)=NC2.c1cnc2c(c1)CN=C2Nc1ccc2c(NCC3CCCOC3)nccc2c1.

What is the InChIKey of 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine?

The InChIKey is CHEMSBNRYZVWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20F2N4.3C22H23N5O.C20H21N5O/c1-22(24)10-13(11-22)8-18-17-4-3-16(9-14(17)6-7-25-18)27-21-20-15(12-26-21)2-5-19(23)28-20;1-22(24)9-13(10-22)6-19-17-3-2-16(7-14(17)4-5-25-19)28-21-18-8-15(23)11-26-20(18)12-27-21;1-27(14-18-5-3-11-28-18)22-19-7-6-17(12-15(19)8-10-24-22)26-21-20-16(13-25-21)4-2-9-23-20;1-4-19-20(23-8-1)13-26-22(19)27-17-5-6-18-16(11-17)7-9-24-21(18)25-12-15-3-2-10-28-14-15;1-4-17-13-26-22(20(17)23-8-1)27-18-5-6-19-16(11-18)7-9-24-21(19)25-12-15-3-2-10-28-14-15;1-25(10-11-26-2)20-16-6-5-15(12-14(16)7-9-22-20)24-19-17-4-3-8-21-18(17)13-23-19/h2-7,9,13H,8,10-12H2,1H3,(H,26,27);2-5,7-8,11,13H,6,9-10,12H2,1H3,(H,27,28);2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,25,26);2*1,4-9,11,15H,2-3,10,12-14H2,(H,24,25)(H,26,27);3-9,12H,10-11,13H2,1-2H3,(H,23,24).

What are the key properties of 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine?

1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine has a molecular weight of 2224.65 g/mol, XLogP of 24.03, 23 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(2-fluoro-5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-[(3-fluoro-3-methylcyclobutyl)methyl]-N-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinolin-6-amine;1-N-(2-methoxyethyl)-1-N-methyl-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine;1-N-methyl-1-N-(oxolan-2-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine;1-N-(oxan-3-ylmethyl)-6-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 163484241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).