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

C21H14F3N7O — CID 118044120

IUPAC3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H14F3N7O/c1-10(29-19-17-18(26-8-25-17)27-9-28-19)20-30-16-3-2-11(22)7-15(16)21(32)31(20)14-5-12(23)4-13(24)6-14/h2-10H,1H3,(H2,25,26,27,28,29)/t10-/m0/s1
InChIKeyOWTMTJWDZILAMW-JTQLQIEISA-N
MW437.39 g/mol
LogP3.64
Rot. Bonds4

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

3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 118044120) has the molecular formula C21H14F3N7O and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID118044120
Molecular FormulaC21H14F3N7O
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC Name3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H14F3N7O/c1-10(29-19-17-18(26-8-25-17)27-9-28-19)20-30-16-3-2-11(22)7-15(16)21(32)31(20)14-5-12(23)4-13(24)6-14/h2-10H,1H3,(H2,25,26,27,28,29)/t10-/m0/s1
InChIKeyOWTMTJWDZILAMW-JTQLQIEISA-N
XLogP3.64
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
3-(3,4-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044127
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 57488700
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043775
3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922299
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 118044120) is 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is OWTMTJWDZILAMW-JTQLQIEISA-N. The full InChI is InChI=1S/C21H14F3N7O/c1-10(29-19-17-18(26-8-25-17)27-9-28-19)20-30-16-3-2-11(22)7-15(16)21(32)31(20)14-5-12(23)4-13(24)6-14/h2-10H,1H3,(H2,25,26,27,28,29)/t10-/m0/s1.
What are the key properties of 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 437.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118044120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).