6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one

C21H14FN7O — CID 166475293

IUPAC6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one
SMILESC/C(=N\c1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H14FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,24,25,26)/b27-12+
InChIKeyUOKCHRMUOZJHON-KKMKTNMSSA-N
MW399.39 g/mol
LogP3.33
Rot. Bonds3

About 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one

6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one (PubChem CID 166475293) has the molecular formula C21H14FN7O and a molecular weight of 399.39 g/mol. Its IUPAC name is 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one
PubChem CID166475293
Molecular FormulaC21H14FN7O
Molecular Weight399.39 g/mol
Exact Mass399.12
IUPAC Name6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one
SMILESC/C(=N\c1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H14FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,24,25,26)/b27-12+
InChIKeyUOKCHRMUOZJHON-KKMKTNMSSA-N
XLogP3.33
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-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
6-fluoro-3-phenyl-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835033
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
3-(3-chlorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835156
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
3-(3,5-difluorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835371
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
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 57488700
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one?
The IUPAC name of 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one (CID 166475293) is 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one is C/C(=N\c1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one?
The InChIKey is UOKCHRMUOZJHON-KKMKTNMSSA-N. The full InChI is InChI=1S/C21H14FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,24,25,26)/b27-12+.
What are the key properties of 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one?
6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one has a molecular weight of 399.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 166475293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).