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

C23H23N5O3S — CID 20597606

IUPACN-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCC
InChIInChI=1S/C23H23N5O3S/c1-3-30-19-9-8-17(11-20(19)31-4-2)27-22(29)16-7-5-6-15(10-16)13-32-23-18-12-26-28-21(18)24-14-25-23/h5-12,14H,3-4,13H2,1-2H3,(H,27,29)(H,24,25,26,28)
InChIKeyKUBIOODBWQBNLN-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.69
Rot. Bonds9

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

N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597606) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597606
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCC
InChIInChI=1S/C23H23N5O3S/c1-3-30-19-9-8-17(11-20(19)31-4-2)27-22(29)16-7-5-6-15(10-16)13-32-23-18-12-26-28-21(18)24-14-25-23/h5-12,14H,3-4,13H2,1-2H3,(H,27,29)(H,24,25,26,28)
InChIKeyKUBIOODBWQBNLN-UHFFFAOYSA-N
XLogP4.69
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 665015
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
N-(2-(6-((2-((3,4-dimethoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 16825720
6-cyclopropyl-N-(4-ethoxy-3-methoxyphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9360932
N-methoxy-2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzamide
CID 153505874
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 9206610
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamide
CID 18561891
3-({[(3,4-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-A]pyridine-6-carboxamide
CID 27373384

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597606) is N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is KUBIOODBWQBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-30-19-9-8-17(11-20(19)31-4-2)27-22(29)16-7-5-6-15(10-16)13-32-23-18-12-26-28-21(18)24-14-25-23/h5-12,14H,3-4,13H2,1-2H3,(H,27,29)(H,24,25,26,28).
What are the key properties of N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 449.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).