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

C27H20N6O3S — CID 166337978

IUPAC2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one
SMILESCn1ncc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3-c3ccc(Oc4ccccc4)cc3)nc21
InChIInChI=1S/C27H20N6O3S/c1-32-24-21(15-28-32)25(34)31-23(30-24)16-37-27-29-22-10-6-5-9-20(22)26(35)33(27)17-11-13-19(14-12-17)36-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,30,31,34)
InChIKeyNCXSLFYKRFLLJQ-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.44
Rot. Bonds6

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

2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one (PubChem CID 166337978) has the molecular formula C27H20N6O3S and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one
PubChem CID166337978
Molecular FormulaC27H20N6O3S
Molecular Weight508.56 g/mol
Exact Mass508.13
IUPAC Name2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one
SMILESCn1ncc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3-c3ccc(Oc4ccccc4)cc3)nc21
InChIInChI=1S/C27H20N6O3S/c1-32-24-21(15-28-32)25(34)31-23(30-24)16-37-27-29-22-10-6-5-9-20(22)26(35)33(27)17-11-13-19(14-12-17)36-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,30,31,34)
InChIKeyNCXSLFYKRFLLJQ-UHFFFAOYSA-N
XLogP4.44
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
N-ethyl-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2545587
2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3508697
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(2-phenylethyl)pteridin-4-one
CID 146269053
N-(2-chlorophenyl)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2109363
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 7253272
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
(2S)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylpropanenitrile
CID 8003151
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2417217
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one (CID 166337978) is 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one is Cn1ncc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3-c3ccc(Oc4ccccc4)cc3)nc21.
What is the InChIKey of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one?
The InChIKey is NCXSLFYKRFLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3S/c1-32-24-21(15-28-32)25(34)31-23(30-24)16-37-27-29-22-10-6-5-9-20(22)26(35)33(27)17-11-13-19(14-12-17)36-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,30,31,34).
What are the key properties of 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one?
2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one has a molecular weight of 508.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 166337978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).