3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one

C22H17FN6OS — CID 87241996

IUPAC3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one
SMILESCc1cccc2nc(CC(S)c3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C22H17FN6OS/c1-12-5-4-7-14-18(12)22(30)29(15-8-3-2-6-13(15)23)17(28-14)9-16(31)19-20-21(26-10-24-19)27-11-25-20/h2-8,10-11,16,31H,9H2,1H3,(H,24,25,26,27)
InChIKeyLDADJTPVBPHPQJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.71
Rot. Bonds4

About 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one

3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one (PubChem CID 87241996) has the molecular formula C22H17FN6OS and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one
PubChem CID87241996
Molecular FormulaC22H17FN6OS
Molecular Weight432.48 g/mol
Exact Mass432.12
IUPAC Name3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one
SMILESCc1cccc2nc(CC(S)c3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C22H17FN6OS/c1-12-5-4-7-14-18(12)22(30)29(15-8-3-2-6-13(15)23)17(28-14)9-16(31)19-20-21(26-10-24-19)27-11-25-20/h2-8,10-11,16,31H,9H2,1H3,(H,24,25,26,27)
InChIKeyLDADJTPVBPHPQJ-UHFFFAOYSA-N
XLogP3.71
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-5-methyl-2-(7H-purin-6-ylmethylsulfanyl)quinazolin-4-one
CID 172765508
3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one
CID 87149698
3-(2,3-difluorophenyl)-5-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835287
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
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-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one (CID 87241996) is 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one is Cc1cccc2nc(CC(S)c3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.
What is the InChIKey of 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one?
The InChIKey is LDADJTPVBPHPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6OS/c1-12-5-4-7-14-18(12)22(30)29(15-8-3-2-6-13(15)23)17(28-14)9-16(31)19-20-21(26-10-24-19)27-11-25-20/h2-8,10-11,16,31H,9H2,1H3,(H,24,25,26,27).
What are the key properties of 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one?
3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one has a molecular weight of 432.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-methyl-2-[2-(7H-purin-6-yl)-2-sulfanylethyl]quinazolin-4-one is sourced from PubChem (CID 87241996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).