5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C20H12ClFN6OS — CID 10114067

IUPAC5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1F
InChIInChI=1S/C20H12ClFN6OS/c21-11-4-3-6-13-16(11)20(29)28(14-7-2-1-5-12(14)22)15(27-13)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26)
InChIKeyWYJOTPRHMODJAI-UHFFFAOYSA-N
MW438.88 g/mol
LogP4.14
Rot. Bonds4

About 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10114067) has the molecular formula C20H12ClFN6OS and a molecular weight of 438.88 g/mol. Its IUPAC name is 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10114067
Molecular FormulaC20H12ClFN6OS
Molecular Weight438.88 g/mol
Exact Mass438.05
IUPAC Name5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1F
InChIInChI=1S/C20H12ClFN6OS/c21-11-4-3-6-13-16(11)20(29)28(14-7-2-1-5-12(14)22)15(27-13)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26)
InChIKeyWYJOTPRHMODJAI-UHFFFAOYSA-N
XLogP4.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10114067) is 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is O=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1F.
What is the InChIKey of 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is WYJOTPRHMODJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN6OS/c21-11-4-3-6-13-16(11)20(29)28(14-7-2-1-5-12(14)22)15(27-13)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26).
What are the key properties of 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 438.88 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10114067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).