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

C22H16ClF2N7O — CID 11677104

IUPAC5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16ClF2N7O/c1-2-15(30-20-18-19(27-9-26-18)28-10-29-20)21-31-16-5-3-4-14(23)17(16)22(33)32(21)13-7-11(24)6-12(25)8-13/h3-10,15H,2H2,1H3,(H2,26,27,28,29,30)/t15-/m0/s1
InChIKeyTWLUHIZKDUPYPV-HNNXBMFYSA-N
MW467.87 g/mol
LogP4.55
Rot. Bonds5

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

5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 11677104) has the molecular formula C22H16ClF2N7O and a molecular weight of 467.87 g/mol. Its IUPAC name is 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID11677104
Molecular FormulaC22H16ClF2N7O
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16ClF2N7O/c1-2-15(30-20-18-19(27-9-26-18)28-10-29-20)21-31-16-5-3-4-14(23)17(16)22(33)32(21)13-7-11(24)6-12(25)8-13/h3-10,15H,2H2,1H3,(H2,26,27,28,29,30)/t15-/m0/s1
InChIKeyTWLUHIZKDUPYPV-HNNXBMFYSA-N
XLogP4.55
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one with MolForge

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Related Compounds

5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
CID 90132484
5-chloro-3-(2-methyl-3-pyridinyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 122501903
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044159
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044121
5-chloro-3-(3,4-dichlorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044497
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 11677104) is 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is TWLUHIZKDUPYPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H16ClF2N7O/c1-2-15(30-20-18-19(27-9-26-18)28-10-29-20)21-31-16-5-3-4-14(23)17(16)22(33)32(21)13-7-11(24)6-12(25)8-13/h3-10,15H,2H2,1H3,(H2,26,27,28,29,30)/t15-/m0/s1.
What are the key properties of 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 467.87 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 11677104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).