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

C25H27N5O4S — CID 20597351

IUPAC3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OCC)c1OCC
InChIInChI=1S/C25H27N5O4S/c1-4-32-20-11-17(12-21(33-5-2)22(20)34-6-3)24(31)29-18-9-7-8-16(10-18)14-35-25-19-13-28-30-23(19)26-15-27-25/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,28,30)
InChIKeyNBUVZSSLOPYNKL-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.09
Rot. Bonds11

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

3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 20597351) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID20597351
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OCC)c1OCC
InChIInChI=1S/C25H27N5O4S/c1-4-32-20-11-17(12-21(33-5-2)22(20)34-6-3)24(31)29-18-9-7-8-16(10-18)14-35-25-19-13-28-30-23(19)26-15-27-25/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,28,30)
InChIKeyNBUVZSSLOPYNKL-UHFFFAOYSA-N
XLogP5.09
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-N-[3-[[[1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]benzamide
CID 76329235
N-[2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]thiophene-2-carboxamide
CID 155548239
3,4-dimethoxy-N-[2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
CID 155553192
3,4,5-trimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide
CID 16305178
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 18007693
2,2-difluoro-N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 20597236
3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597421
N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597635
N-[4-({6-Ethyl-5-methyl-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL}sulfanyl)phenyl]-3,4-dimethoxybenzamide
CID 46379973
3,4-Dimethoxy-N-[4-({5-methyl-6-propyl-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL}sulfanyl)phenyl]benzamide
CID 46380045
1-(3,4-Dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 16603767
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
CID 24601310

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 20597351) is 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is CCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is NBUVZSSLOPYNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-4-32-20-11-17(12-21(33-5-2)22(20)34-6-3)24(31)29-18-9-7-8-16(10-18)14-35-25-19-13-28-30-23(19)26-15-27-25/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,28,30).
What are the key properties of 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 493.59 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 20597351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).