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

C21H14ClF2N7O — CID 118043919

IUPAC5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C21H14ClF2N7O/c1-10(29-19-17-18(26-8-25-17)27-9-28-19)20-30-13-7-6-12(24)16(22)15(13)21(32)31(20)14-5-3-2-4-11(14)23/h2-10H,1H3,(H2,25,26,27,28,29)
InChIKeyCSKGGYVUJJKOOX-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.16
Rot. Bonds4

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

5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 118043919) has the molecular formula C21H14ClF2N7O and a molecular weight of 453.84 g/mol. Its IUPAC name is 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID118043919
Molecular FormulaC21H14ClF2N7O
Molecular Weight453.84 g/mol
Exact Mass453.09
IUPAC Name5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C21H14ClF2N7O/c1-10(29-19-17-18(26-8-25-17)27-9-28-19)20-30-13-7-6-12(24)16(22)15(13)21(32)31(20)14-5-3-2-4-11(14)23/h2-10H,1H3,(H2,25,26,27,28,29)
InChIKeyCSKGGYVUJJKOOX-UHFFFAOYSA-N
XLogP4.16
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-3-(2-chlorophenyl)-6-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043907
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
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-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
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044121
5-chloro-6-fluoro-3-(4-fluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044159
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 118043919) is 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(Cl)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is CSKGGYVUJJKOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N7O/c1-10(29-19-17-18(26-8-25-17)27-9-28-19)20-30-13-7-6-12(24)16(22)15(13)21(32)31(20)14-5-3-2-4-11(14)23/h2-10H,1H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 453.84 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118043919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).