8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C24H20ClFN6O — CID 144835317

About 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 144835317) has the molecular formula C24H20ClFN6O and a molecular weight of 462.92 g/mol. Its IUPAC name is 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 144835317
• Molecular Formula: C24H20ClFN6O
• Molecular Weight: 462.92 g/mol
• Exact Mass: 462.14
• IUPAC Name: 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
• SMILES: Cc1ccc(C)c(-n2c([C@H](C)Nc3ncnc4nc[nH]c34)cc3ccc(F)c(Cl)c3c2=O)c1
• InChI: InChI=1S/C24H20ClFN6O/c1-12-4-5-13(2)17(8-12)32-18(9-15-6-7-16(26)20(25)19(15)24(32)33)14(3)31-23-21-22(28-10-27-21)29-11-30-23/h4-11,14H,1-3H3,(H2,27,28,29,30,31)/t14-/m0/s1
• InChIKey: UAHGEEJYSACABV-AWEZNQCLSA-N
• XLogP: 5.24
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.92
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 144835317) is 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1ccc(C)c(-n2c([C@H](C)Nc3ncnc4nc[nH]c34)cc3ccc(F)c(Cl)c3c2=O)c1.

What is the InChIKey of 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is UAHGEEJYSACABV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClFN6O/c1-12-4-5-13(2)17(8-12)32-18(9-15-6-7-16(26)20(25)19(15)24(32)33)14(3)31-23-21-22(28-10-27-21)29-11-30-23/h4-11,14H,1-3H3,(H2,27,28,29,30,31)/t14-/m0/s1.

What are the key properties of 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?

8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 462.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 144835317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).