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

C21H19N5O2S — CID 2042966

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C21H19N5O2S/c1-28-17-9-5-8-16(10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3,(H,25,27)
InChIKeyILTQZISPMLBPQU-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.61
Rot. Bonds7

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

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 2042966) 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-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID2042966
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C21H19N5O2S/c1-28-17-9-5-8-16(10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-6-3-2-4-7-15/h2-11,14H,12-13H2,1H3,(H,25,27)
InChIKeyILTQZISPMLBPQU-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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Related Compounds

Thienopyrimidine deriv. 14
CID 6539991
Sdccggsk-0000007.P001
CID 9604943
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(3-methoxy-phenyl)-amine
CID 49838518
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
6-(1,1-Dioxidothiomorpholin-4-Yl)-N-(3-Methoxyphenyl)-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49817355
(1E)-1-[(2-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895689
(1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895690
(1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895691
(1E)-1-[(3,4-difluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895692
Pyrazolopyrimidine derivative 56
CID 90725181
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenol
CID 90791319
Pyrazolopyrimidine derivative 40
CID 90794095

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide (CID 2042966) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is ILTQZISPMLBPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-28-17-9-5-8-16(10-17)25-19(27)13-29-21-18-11-24-26(20(18)22-14-23-21)12-15-6-3-2-4-7-15/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-(3-methoxyphenyl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 2042966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).