3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide

C22H21N5O4S — CID 10275740

IUPAC3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27)
InChIKeyKVGBOBWSRMIDCK-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.92
Rot. Bonds8

About 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 10275740) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID10275740
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27)
InChIKeyKVGBOBWSRMIDCK-UHFFFAOYSA-N
XLogP3.92
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide (CID 10275740) is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.
What is the InChIKey of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is KVGBOBWSRMIDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-29-17-8-15(9-18(30-2)19(17)31-3)26-21(28)14-6-4-5-13(7-14)11-32-22-16-10-25-27-20(16)23-12-24-22/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25,27).
What are the key properties of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide?
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 451.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 10275740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).