4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile

C32H32FN9O — CID 134197117

About 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134197117) has the molecular formula C32H32FN9O and a molecular weight of 577.67 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134197117
• Molecular Formula: C32H32FN9O
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: CC(CF)n1cc([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1
• InChI: InChI=1S/C32H32FN9O/c1-19(13-33)42-17-27(39-40-42)30(24-7-6-8-25-23(24)9-10-41(5)31(25)43)38-22-11-20(14-34)28-26(12-22)29(21(15-35)16-36-28)37-18-32(2,3)4/h6-12,16-17,19,30,38H,13,18H2,1-5H3,(H,36,37)/t19?,30-/m0/s1
• InChIKey: NWSOQORPDWMEKX-VLNPTFRDSA-N
• XLogP: 5.61
• TPSA: 137.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 134197117) is 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile is CC(CF)n1cc([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3c(=O)n(C)ccc23)nn1.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is NWSOQORPDWMEKX-VLNPTFRDSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-19(13-33)42-17-27(39-40-42)30(24-7-6-8-25-23(24)9-10-41(5)31(25)43)38-22-11-20(14-34)28-26(12-22)29(21(15-35)16-36-28)37-18-32(2,3)4/h6-12,16-17,19,30,38H,13,18H2,1-5H3,(H,36,37)/t19?,30-/m0/s1.

What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile?

4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 577.67 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134197117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).