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

C21H19N5O2S — CID 20597696

IUPACN-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
InChIInChI=1S/C21H19N5O2S/c1-2-28-17-8-6-16(7-9-17)25-20(27)15-5-3-4-14(10-15)12-29-21-18-11-24-26-19(18)22-13-23-21/h3-11,13H,2,12H2,1H3,(H,25,27)(H,22,23,24,26)
InChIKeyQQZHYILVZZLHGA-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.30
Rot. Bonds7

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

N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597696) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597696
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
InChIInChI=1S/C21H19N5O2S/c1-2-28-17-8-6-16(7-9-17)25-20(27)15-5-3-4-14(10-15)12-29-21-18-11-24-26-19(18)22-13-23-21/h3-11,13H,2,12H2,1H3,(H,25,27)(H,22,23,24,26)
InChIKeyQQZHYILVZZLHGA-UHFFFAOYSA-N
XLogP4.30
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
Acetic acid N'-{2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetyl}-hydrazide
CID 1445543
N-(3-phenoxyphenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2422335
N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
CID 3695338
N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190688
3-[(4-methoxyphenyl)diazenyl]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 155515119
N'-[2-[[1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]-2-furancarbohydrazide
CID 1445311
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
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597696) is N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is QQZHYILVZZLHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-28-17-8-6-16(7-9-17)25-20(27)15-5-3-4-14(10-15)12-29-21-18-11-24-26-19(18)22-13-23-21/h3-11,13H,2,12H2,1H3,(H,25,27)(H,22,23,24,26).
What are the key properties of N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).