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

C22H15Cl3FN7O — CID 118044497

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

5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 118044497) has the molecular formula C22H15Cl3FN7O and a molecular weight of 518.77 g/mol. Its IUPAC name is 5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
• PubChem CID: 118044497
• Molecular Formula: C22H15Cl3FN7O
• Molecular Weight: 518.77 g/mol
• Exact Mass: 517.04
• IUPAC Name: 5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
• SMILES: CC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H15Cl3FN7O/c1-2-14(31-20-18-19(28-8-27-18)29-9-30-20)21-32-15-6-5-13(26)17(25)16(15)22(34)33(21)10-3-4-11(23)12(24)7-10/h3-9,14H,2H2,1H3,(H2,27,28,29,30,31)/t14-/m1/s1
• InChIKey: YNORZYQQSZQEOZ-CQSZACIVSA-N
• XLogP: 5.71
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 118044497) is 5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

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

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

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

The InChIKey is YNORZYQQSZQEOZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H15Cl3FN7O/c1-2-14(31-20-18-19(28-8-27-18)29-9-30-20)21-32-15-6-5-13(26)17(25)16(15)22(34)33(21)10-3-4-11(23)12(24)7-10/h3-9,14H,2H2,1H3,(H2,27,28,29,30,31)/t14-/m1/s1.

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

5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 518.77 g/mol, XLogP of 5.71, 5 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-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 118044497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).