2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C17H12ClN7O3S — CID 5017813

IUPAC2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H12ClN7O3S/c18-9-1-3-10(4-2-9)25-14-11(5-22-25)16(21-8-20-14)29-7-13(26)23-12-6-19-17(28)24-15(12)27/h1-6,8H,7H2,(H,23,26)(H2,19,24,27,28)
InChIKeyYYTVINVFTOUMSQ-UHFFFAOYSA-N
MW429.85 g/mol
LogP1.58
Rot. Bonds5

About 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 5017813) has the molecular formula C17H12ClN7O3S and a molecular weight of 429.85 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID5017813
Molecular FormulaC17H12ClN7O3S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H12ClN7O3S/c18-9-1-3-10(4-2-9)25-14-11(5-22-25)16(21-8-20-14)29-7-13(26)23-12-6-19-17(28)24-15(12)27/h1-6,8H,7H2,(H,23,26)(H2,19,24,27,28)
InChIKeyYYTVINVFTOUMSQ-UHFFFAOYSA-N
XLogP1.58
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18561828
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1445593
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3786017
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,5-diethoxyphenyl)acetamide
CID 1445584
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2043166
ethyl 4-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
CID 18561824
N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 5017813) is 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is YYTVINVFTOUMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O3S/c18-9-1-3-10(4-2-9)25-14-11(5-22-25)16(21-8-20-14)29-7-13(26)23-12-6-19-17(28)24-15(12)27/h1-6,8H,7H2,(H,23,26)(H2,19,24,27,28).
What are the key properties of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 429.85 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 5017813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).