2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one

C22H20FN7O — CID 144835162

IUPAC2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one
SMILESCCC(Nc1ncnc2c1NCN2)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20FN7O/c1-2-16(28-20-18-19(25-11-24-18)26-12-27-20)21-29-17-9-8-13(23)10-15(17)22(31)30(21)14-6-4-3-5-7-14/h3-10,12,16,24H,2,11H2,1H3,(H2,25,26,27,28)
InChIKeyLFYLQDJTPWRKOQ-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one

2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one (PubChem CID 144835162) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one
PubChem CID144835162
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one
SMILESCCC(Nc1ncnc2c1NCN2)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20FN7O/c1-2-16(28-20-18-19(25-11-24-18)26-12-27-20)21-29-17-9-8-13(23)10-15(17)22(31)30(21)14-6-4-3-5-7-14/h3-10,12,16,24H,2,11H2,1H3,(H2,25,26,27,28)
InChIKeyLFYLQDJTPWRKOQ-UHFFFAOYSA-N
XLogP3.67
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-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
2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one
CID 140814472
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 155191460
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
2-[(1S)-1-aminopropyl]-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one
CID 90235392
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
CID 126756048
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575781
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044121

Frequently Asked Questions

What is the IUPAC name of 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one (CID 144835162) is 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one is CCC(Nc1ncnc2c1NCN2)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one?
The InChIKey is LFYLQDJTPWRKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-2-16(28-20-18-19(25-11-24-18)26-12-27-20)21-29-17-9-8-13(23)10-15(17)22(31)30(21)14-6-4-3-5-7-14/h3-10,12,16,24H,2,11H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one?
2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one has a molecular weight of 417.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 144835162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).