5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C21H13ClF3N7O — CID 118043866

About 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 118043866) has the molecular formula C21H13ClF3N7O and a molecular weight of 471.83 g/mol. Its IUPAC name is 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• PubChem CID: 118043866
• Molecular Formula: C21H13ClF3N7O
• Molecular Weight: 471.83 g/mol
• Exact Mass: 471.08
• IUPAC Name: 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• SMILES: C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C21H13ClF3N7O/c1-9(30-19-17-18(27-7-26-17)28-8-29-19)20-31-14-5-4-12(24)16(22)15(14)21(33)32(20)10-2-3-11(23)13(25)6-10/h2-9H,1H3,(H2,26,27,28,29,30)/t9-/m1/s1
• InChIKey: MIBYETGMJVGYNB-SECBINFHSA-N
• XLogP: 4.30
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.83
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The IUPAC name of 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 118043866) is 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

What is the SMILES notation for 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The canonical SMILES for 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.

What is the InChIKey of 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The InChIKey is MIBYETGMJVGYNB-SECBINFHSA-N. The full InChI is InChI=1S/C21H13ClF3N7O/c1-9(30-19-17-18(27-7-26-17)28-8-29-19)20-31-14-5-4-12(24)16(22)15(14)21(33)32(20)10-2-3-11(23)13(25)6-10/h2-9H,1H3,(H2,26,27,28,29,30)/t9-/m1/s1.

What are the key properties of 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 471.83 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118043866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).