3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C20H14N6OS — CID 656234

IUPAC3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C20H14N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-9,11-12H,10H2,(H,21,22,23,24)
InChIKeyPUWUSNPOLSUNAY-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.34
Rot. Bonds4

About 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 656234) has the molecular formula C20H14N6OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID656234
Molecular FormulaC20H14N6OS
Molecular Weight386.44 g/mol
Exact Mass386.09
IUPAC Name3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C20H14N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-9,11-12H,10H2,(H,21,22,23,24)
InChIKeyPUWUSNPOLSUNAY-UHFFFAOYSA-N
XLogP3.34
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Idelalisib
CID 11625818
Acalisib
CID 11618268
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 137540895
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 137540921
1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
CID 685688
5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11654566
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 714077
2-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-1H-quinazolin-4-one
CID 135444180
3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11718219
(R)-Idelalisib
CID 124518210

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 656234) is 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is PUWUSNPOLSUNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-9,11-12H,10H2,(H,21,22,23,24).
What are the key properties of 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 386.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 656234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).