2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide

C21H18ClN5O3S — CID 1445422

IUPAC2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc(OC)c1
InChIInChI=1S/C21H18ClN5O3S/c1-29-14-7-13(8-15(9-14)30-2)26-19(28)11-31-21-16-10-25-27(20(16)23-12-24-21)18-6-4-3-5-17(18)22/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyBUCFTDNMBIMNQQ-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.22
Rot. Bonds7

About 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 1445422) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID1445422
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc(OC)c1
InChIInChI=1S/C21H18ClN5O3S/c1-29-14-7-13(8-15(9-14)30-2)26-19(28)11-31-21-16-10-25-27(20(16)23-12-24-21)18-6-4-3-5-17(18)22/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyBUCFTDNMBIMNQQ-UHFFFAOYSA-N
XLogP4.22
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 1445436
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852
N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445507
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1445402
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 1445418
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 3193804
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 51319417
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445511
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1445395

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide (CID 1445422) is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc(OC)c1.
What is the InChIKey of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is BUCFTDNMBIMNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-29-14-7-13(8-15(9-14)30-2)26-19(28)11-31-21-16-10-25-27(20(16)23-12-24-21)18-6-4-3-5-17(18)22/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 455.93 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1445422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).