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

C26H17ClN6OS — CID 10141582

IUPAC5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C26H17ClN6OS/c27-18-10-6-11-19-22(18)26(34)33(20-12-5-4-9-17(20)16-7-2-1-3-8-16)21(32-19)13-35-25-23-24(29-14-28-23)30-15-31-25/h1-12,14-15H,13H2,(H,28,29,30,31)
InChIKeyVDOLSOHFRBGGER-UHFFFAOYSA-N
MW496.98 g/mol
LogP5.66
Rot. Bonds5

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

5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10141582) has the molecular formula C26H17ClN6OS and a molecular weight of 496.98 g/mol. Its IUPAC name is 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10141582
Molecular FormulaC26H17ClN6OS
Molecular Weight496.98 g/mol
Exact Mass496.09
IUPAC Name5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C26H17ClN6OS/c27-18-10-6-11-19-22(18)26(34)33(20-12-5-4-9-17(20)16-7-2-1-3-8-16)21(32-19)13-35-25-23-24(29-14-28-23)30-15-31-25/h1-12,14-15H,13H2,(H,28,29,30,31)
InChIKeyVDOLSOHFRBGGER-UHFFFAOYSA-N
XLogP5.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.98
LogP ≤ 55.66
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-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10141582) is 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is O=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1-c1ccccc1.
What is the InChIKey of 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is VDOLSOHFRBGGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN6OS/c27-18-10-6-11-19-22(18)26(34)33(20-12-5-4-9-17(20)16-7-2-1-3-8-16)21(32-19)13-35-25-23-24(29-14-28-23)30-15-31-25/h1-12,14-15H,13H2,(H,28,29,30,31).
What are the key properties of 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 496.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-phenylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10141582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).