N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C28H23N5O2S — CID 20597655

IUPACN-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc2)cc1
InChIInChI=1S/C28H23N5O2S/c1-35-24-13-9-20(10-14-24)6-5-19-7-11-23(12-8-19)32-27(34)22-4-2-3-21(15-22)17-36-28-25-16-31-33-26(25)29-18-30-28/h2-16,18H,17H2,1H3,(H,32,34)(H,29,30,31,33)/b6-5+
InChIKeyAIYFCZFUCVNGAC-AATRIKPKSA-N
MW493.59 g/mol
LogP6.08
Rot. Bonds8

About N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597655) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597655
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC NameN-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCOc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc2)cc1
InChIInChI=1S/C28H23N5O2S/c1-35-24-13-9-20(10-14-24)6-5-19-7-11-23(12-8-19)32-27(34)22-4-2-3-21(15-22)17-36-28-25-16-31-33-26(25)29-18-30-28/h2-16,18H,17H2,1H3,(H,32,34)(H,29,30,31,33)/b6-5+
InChIKeyAIYFCZFUCVNGAC-AATRIKPKSA-N
XLogP6.08
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
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
N-(4-methoxyphenyl)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetamide
CID 2475269
2-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]acetohydrazide
CID 1387730
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 2048059
N'-[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 7205651
4-methoxy-N-[3-[[[1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]benzamide
CID 76318367
4-methoxy-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide
CID 1932341
N-(4-methoxyphenyl)-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 171355132
N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 6624036
2-[1-(3-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7199926

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597655) is N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)cc2)cc1.
What is the InChIKey of N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is AIYFCZFUCVNGAC-AATRIKPKSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-35-24-13-9-20(10-14-24)6-5-19-7-11-23(12-8-19)32-27(34)22-4-2-3-21(15-22)17-36-28-25-16-31-33-26(25)29-18-30-28/h2-16,18H,17H2,1H3,(H,32,34)(H,29,30,31,33)/b6-5+.
What are the key properties of N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 493.59 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).