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

C22H21N5O3S — CID 3832279

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C22H21N5O3S/c1-29-17-8-16(9-18(10-17)30-2)26-20(28)13-31-22-19-11-25-27(21(19)23-14-24-22)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeyXJMMEPRMKHXSIP-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.62
Rot. Bonds8

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

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 3832279) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID3832279
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C22H21N5O3S/c1-29-17-8-16(9-18(10-17)30-2)26-20(28)13-31-22-19-11-25-27(21(19)23-14-24-22)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeyXJMMEPRMKHXSIP-UHFFFAOYSA-N
XLogP3.62
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide (CID 3832279) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc(OC)c1.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is XJMMEPRMKHXSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-29-17-8-16(9-18(10-17)30-2)26-20(28)13-31-22-19-11-25-27(21(19)23-14-24-22)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,26,28).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3832279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).