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

C21H19N5O3S — CID 20597609

IUPACN-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OC
InChIInChI=1S/C21H19N5O3S/c1-28-17-7-6-15(9-18(17)29-2)25-20(27)14-5-3-4-13(8-14)11-30-21-16-10-24-26-19(16)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26)
InChIKeyTYUOWJVNQWPVSG-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.91
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597609) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597609
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OC
InChIInChI=1S/C21H19N5O3S/c1-28-17-7-6-15(9-18(17)29-2)25-20(27)14-5-3-4-13(8-14)11-30-21-16-10-24-26-19(16)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26)
InChIKeyTYUOWJVNQWPVSG-UHFFFAOYSA-N
XLogP3.91
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolopyrimidine derivative 56
CID 90725181
6-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9357704
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-N-(2-methylsulfonylethyl)benzamide
CID 9604963
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)benzamide
CID 52950005
3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155515119
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 665015

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597609) is N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is TYUOWJVNQWPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-17-7-6-15(9-18(17)29-2)25-20(27)14-5-3-4-13(8-14)11-30-21-16-10-24-26-19(16)22-12-23-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 421.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).