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

C22H17ClFN7O — CID 118044172

IUPAC5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClFN7O/c1-2-14(29-20-18-19(26-10-25-18)27-11-28-20)21-30-15-9-8-13(24)17(23)16(15)22(32)31(21)12-6-4-3-5-7-12/h3-11,14H,2H2,1H3,(H2,25,26,27,28,29)
InChIKeyXWTDUVZYUVENAH-UHFFFAOYSA-N
MW449.88 g/mol
LogP4.41
Rot. Bonds5

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

5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 118044172) has the molecular formula C22H17ClFN7O and a molecular weight of 449.88 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID118044172
Molecular FormulaC22H17ClFN7O
Molecular Weight449.88 g/mol
Exact Mass449.12
IUPAC Name5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClFN7O/c1-2-14(29-20-18-19(26-10-25-18)27-11-28-20)21-30-15-9-8-13(24)17(23)16(15)22(32)31(21)12-6-4-3-5-7-12/h3-11,14H,2H2,1H3,(H2,25,26,27,28,29)
InChIKeyXWTDUVZYUVENAH-UHFFFAOYSA-N
XLogP4.41
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044121
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044159
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044497
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043919
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-chloro-3-(2-chlorophenyl)-6-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043907
N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide
CID 142506075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 118044172) is 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is XWTDUVZYUVENAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O/c1-2-14(29-20-18-19(26-10-25-18)27-11-28-20)21-30-15-9-8-13(24)17(23)16(15)22(32)31(21)12-6-4-3-5-7-12/h3-11,14H,2H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 449.88 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 118044172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).