3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one

C21H15FN6OS — CID 172765508

IUPAC3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1cccc2nc(SCc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C21H15FN6OS/c1-12-5-4-7-14-17(12)20(29)28(16-8-3-2-6-13(16)22)21(27-14)30-9-15-18-19(25-10-23-15)26-11-24-18/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyMGILONGYTPZIPF-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.79
Rot. Bonds4

About 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one

3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 172765508) has the molecular formula C21H15FN6OS and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one
PubChem CID172765508
Molecular FormulaC21H15FN6OS
Molecular Weight418.46 g/mol
Exact Mass418.10
IUPAC Name3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one
SMILESCc1cccc2nc(SCc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C21H15FN6OS/c1-12-5-4-7-14-17(12)20(29)28(16-8-3-2-6-13(16)22)21(27-14)30-9-15-18-19(25-10-23-15)26-11-24-18/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyMGILONGYTPZIPF-UHFFFAOYSA-N
XLogP3.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one
CID 87241996
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
CID 90132484
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144
3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10138837
5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-id-4-one;yttrium
CID 59039051
3-(2,3-difluorophenyl)-5-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835287
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
5-chloro-6-fluoro-3-(2-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043919
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 138466929

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one (CID 172765508) is 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one is Cc1cccc2nc(SCc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.
What is the InChIKey of 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is MGILONGYTPZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6OS/c1-12-5-4-7-14-17(12)20(29)28(16-8-3-2-6-13(16)22)21(27-14)30-9-15-18-19(25-10-23-15)26-11-24-18/h2-8,10-11H,9H2,1H3,(H,23,24,25,26).
What are the key properties of 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one?
3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 418.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 172765508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).