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

C21H15F2N7O — CID 118043702

IUPAC5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H15F2N7O/c1-11(28-19-17-18(25-9-24-17)26-10-27-19)20-29-15-7-3-6-14(23)16(15)21(31)30(20)13-5-2-4-12(22)8-13/h2-11H,1H3,(H2,24,25,26,27,28)
InChIKeyGOBUJEPXMAZPLV-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.50
Rot. Bonds4

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

5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 118043702) has the molecular formula C21H15F2N7O and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID118043702
Molecular FormulaC21H15F2N7O
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H15F2N7O/c1-11(28-19-17-18(25-9-24-17)26-10-27-19)20-29-15-7-3-6-14(23)16(15)21(31)30(20)13-5-2-4-12(22)8-13/h2-11H,1H3,(H2,24,25,26,27,28)
InChIKeyGOBUJEPXMAZPLV-UHFFFAOYSA-N
XLogP3.50
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294839
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
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
CID 11517414
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 90063504

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 118043702) is 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is GOBUJEPXMAZPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7O/c1-11(28-19-17-18(25-9-24-17)26-10-27-19)20-29-15-7-3-6-14(23)16(15)21(31)30(20)13-5-2-4-12(22)8-13/h2-11H,1H3,(H2,24,25,26,27,28).
What are the key properties of 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 419.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118043702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).