6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C26H24FN7O3 — CID 57488700

IUPAC6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C26H24FN7O3/c1-15(32-24-22-23(29-13-28-22)30-14-31-24)25-33-21-6-5-16(27)11-20(21)26(35)34(25)17-3-2-4-19(12-17)37-18-7-9-36-10-8-18/h2-6,11-15,18H,7-10H2,1H3,(H2,28,29,30,31,32)
InChIKeyCJILTBVQEPXLIW-UHFFFAOYSA-N
MW501.52 g/mol
LogP3.92
Rot. Bonds6

About 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 57488700) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID57488700
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C26H24FN7O3/c1-15(32-24-22-23(29-13-28-22)30-14-31-24)25-33-21-6-5-16(27)11-20(21)26(35)34(25)17-3-2-4-19(12-17)37-18-7-9-36-10-8-18/h2-6,11-15,18H,7-10H2,1H3,(H2,28,29,30,31,32)
InChIKeyCJILTBVQEPXLIW-UHFFFAOYSA-N
XLogP3.92
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[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-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
3-(3,4-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044127
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615572
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
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one
CID 153469945

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 57488700) is 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1cccc(OC2CCOCC2)c1.
What is the InChIKey of 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is CJILTBVQEPXLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-15(32-24-22-23(29-13-28-22)30-14-31-24)25-33-21-6-5-16(27)11-20(21)26(35)34(25)17-3-2-4-19(12-17)37-18-7-9-36-10-8-18/h2-6,11-15,18H,7-10H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 501.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 57488700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).