6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C22H17ClF3N5O2S — CID 3660907

IUPAC6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CNCc1ccccc1Cl)CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N5O2S/c23-18-7-2-1-4-13(18)9-27-10-16(32)12-34-21-29-19-17(11-28-30-19)20(33)31(21)15-6-3-5-14(8-15)22(24,25)26/h1-8,11,27H,9-10,12H2,(H,28,30)
InChIKeyCOFVJIJOHVKUMM-UHFFFAOYSA-N
MW507.93 g/mol
LogP4.23
Rot. Bonds8

About 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3660907) has the molecular formula C22H17ClF3N5O2S and a molecular weight of 507.93 g/mol. Its IUPAC name is 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3660907
Molecular FormulaC22H17ClF3N5O2S
Molecular Weight507.93 g/mol
Exact Mass507.07
IUPAC Name6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CNCc1ccccc1Cl)CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N5O2S/c23-18-7-2-1-4-13(18)9-27-10-16(32)12-34-21-29-19-17(11-28-30-19)20(33)31(21)15-6-3-5-14(8-15)22(24,25)26/h1-8,11,27H,9-10,12H2,(H,28,30)
InChIKeyCOFVJIJOHVKUMM-UHFFFAOYSA-N
XLogP4.23
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3282995
6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4070431
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 4070295
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3530665
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3660907) is 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CNCc1ccccc1Cl)CSc1nc2[nH]ncc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is COFVJIJOHVKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2S/c23-18-7-2-1-4-13(18)9-27-10-16(32)12-34-21-29-19-17(11-28-30-19)20(33)31(21)15-6-3-5-14(8-15)22(24,25)26/h1-8,11,27H,9-10,12H2,(H,28,30).
What are the key properties of 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 507.93 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3660907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).