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

C21H19N5O2S — CID 2048059

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C21H19N5O2S/c1-28-17-9-7-16(8-10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-5-3-2-4-6-15/h2-11,14H,12-13H2,1H3,(H,25,27)
InChIKeySUWPNTDVTWFGQD-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.61
Rot. Bonds7

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

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 2048059) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID2048059
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C21H19N5O2S/c1-28-17-9-7-16(8-10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-5-3-2-4-6-15/h2-11,14H,12-13H2,1H3,(H,25,27)
InChIKeySUWPNTDVTWFGQD-UHFFFAOYSA-N
XLogP3.61
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide (CID 2048059) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is SUWPNTDVTWFGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-28-17-9-7-16(8-10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-5-3-2-4-6-15/h2-11,14H,12-13H2,1H3,(H,25,27).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2048059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).