2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one

C20H14N6O2S — CID 135496880

IUPAC2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nc2ccccc12
InChIInChI=1S/C20H14N6O2S/c27-18-13-8-4-5-9-15(13)22-20(25-18)29-11-16-23-17-14(19(28)24-16)10-21-26(17)12-6-2-1-3-7-12/h1-10H,11H2,(H,22,25,27)(H,23,24,28)
InChIKeyYUQDQOWKPOJZSG-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.64
Rot. Bonds4

About 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135496880) has the molecular formula C20H14N6O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135496880
Molecular FormulaC20H14N6O2S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nc2ccccc12
InChIInChI=1S/C20H14N6O2S/c27-18-13-8-4-5-9-15(13)22-20(25-18)29-11-16-23-17-14(19(28)24-16)10-21-26(17)12-6-2-1-3-7-12/h1-10H,11H2,(H,22,25,27)(H,23,24,28)
InChIKeyYUQDQOWKPOJZSG-UHFFFAOYSA-N
XLogP2.64
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

SR-318
CID 139030333
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
5-amino-N-(2-methyl-5-(methylcarbamoyl)phenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 52946108
2-({[4-cyclohexyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135476861
1-phenyl-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500631
N,N-dimethyl-5-[(3-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 700633
1-(4-Methylphenyl)-6-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 135449164
5-Amino-6-benzylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 851706
(2-fluorophenyl)-N-[1-phenyl-4-(piperidylcarbonyl)pyrazol-5-yl]carboxamide
CID 1284329
5-(2-Fluoro-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid diethylamide
CID 1350803
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2102986
N-[[(4-oxo-1-phenyl-5-pyrazolo[3,4-d]pyrimidinyl)amino]-sulfanylidenemethyl]benzamide
CID 2451213

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one (CID 135496880) is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nc2ccccc12.
What is the InChIKey of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is YUQDQOWKPOJZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O2S/c27-18-13-8-4-5-9-15(13)22-20(25-18)29-11-16-23-17-14(19(28)24-16)10-21-26(17)12-6-2-1-3-7-12/h1-10H,11H2,(H,22,25,27)(H,23,24,28).
What are the key properties of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 402.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135496880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).