3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one

C20H13ClN6OS — CID 23562728

IUPAC3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3[nH]ncc23)n1-c1ccccc1Cl
InChIInChI=1S/C20H13ClN6OS/c21-14-6-2-4-8-16(14)27-17(25-15-7-3-1-5-12(15)20(27)28)10-29-19-13-9-24-26-18(13)22-11-23-19/h1-9,11H,10H2,(H,22,23,24,26)
InChIKeyYPLRLMBBXGVXAN-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.00
Rot. Bonds4

About 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one

3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 23562728) has the molecular formula C20H13ClN6OS and a molecular weight of 420.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one
PubChem CID23562728
Molecular FormulaC20H13ClN6OS
Molecular Weight420.89 g/mol
Exact Mass420.06
IUPAC Name3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3[nH]ncc23)n1-c1ccccc1Cl
InChIInChI=1S/C20H13ClN6OS/c21-14-6-2-4-8-16(14)27-17(25-15-7-3-1-5-12(15)20(27)28)10-29-19-13-9-24-26-18(13)22-11-23-19/h1-9,11H,10H2,(H,22,23,24,26)
InChIKeyYPLRLMBBXGVXAN-UHFFFAOYSA-N
XLogP4.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 1093514
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]acetaldehyde
CID 22990475
3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10138837
6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one
CID 17313166
3-(2-chlorophenyl)-5-methyl-2-(7H-purin-8-ylsulfanylmethyl)quinazolin-4-one
CID 126599582
2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
CID 22347430
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
3-cyclohexa-1,3-dien-1-yl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 121381799
ethane;3-[3-(methylaminomethyl)phenyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 123704730
2-[[5-(2-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 4195030
2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 19798659
2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 19798657

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one (CID 23562728) is 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(CSc2ncnc3[nH]ncc23)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is YPLRLMBBXGVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6OS/c21-14-6-2-4-8-16(14)27-17(25-15-7-3-1-5-12(15)20(27)28)10-29-19-13-9-24-26-18(13)22-11-23-19/h1-9,11H,10H2,(H,22,23,24,26).
What are the key properties of 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one?
3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 420.89 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 23562728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).