8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C23H17ClF2N6O — CID 118043824

About 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 118043824) has the molecular formula C23H17ClF2N6O and a molecular weight of 466.88 g/mol. Its IUPAC name is 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
• PubChem CID: 118043824
• Molecular Formula: C23H17ClF2N6O
• Molecular Weight: 466.88 g/mol
• Exact Mass: 466.11
• IUPAC Name: 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
• SMILES: CC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F
• InChI: InChI=1S/C23H17ClF2N6O/c1-2-16(31-22-19-21(28-10-27-19)29-11-30-22)17-9-12-5-3-6-13(24)18(12)23(33)32(17)20-14(25)7-4-8-15(20)26/h3-11,16H,2H2,1H3,(H2,27,28,29,30,31)/t16-/m1/s1
• InChIKey: BETZQRBDYKMZIK-MRXNPFEDSA-N
• XLogP: 5.15
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

The IUPAC name of 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 118043824) is 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

The canonical SMILES for 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F.

What is the InChIKey of 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

The InChIKey is BETZQRBDYKMZIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17ClF2N6O/c1-2-16(31-22-19-21(28-10-27-19)29-11-30-22)17-9-12-5-3-6-13(24)18(12)23(33)32(17)20-14(25)7-4-8-15(20)26/h3-11,16H,2H2,1H3,(H2,27,28,29,30,31)/t16-/m1/s1.

What are the key properties of 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?

8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 466.88 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 118043824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).