3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide

C28H27N5O4 — CID 164612352

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1OC
InChIInChI=1S/C28H27N5O4/c1-17-6-7-20(28(34)32-23-12-24(35-3)26(37-5)25(13-23)36-4)10-18(17)8-9-19-11-21(14-30-27(19)29)22-15-31-33(2)16-22/h6-7,10-16H,1-5H3,(H2,29,30)(H,32,34)
InChIKeyLAIDALGUFLXDGM-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.05
Rot. Bonds6

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 164612352) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID164612352
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1OC
InChIInChI=1S/C28H27N5O4/c1-17-6-7-20(28(34)32-23-12-24(35-3)26(37-5)25(13-23)36-4)10-18(17)8-9-19-11-21(14-30-27(19)29)22-15-31-33(2)16-22/h6-7,10-16H,1-5H3,(H2,29,30)(H,32,34)
InChIKeyLAIDALGUFLXDGM-UHFFFAOYSA-N
XLogP4.05
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3,4,5-Trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
3-(4-{[(3-Methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 70702008
3-{4-[(Phenylcarbamoyl)amino]-1h-Pyrazol-1-Yl}-N-(3,4,5-Trimethoxyphenyl)benzamide
CID 49867175
3-[1-[[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 145954622
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
3-((2-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 155547382
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
CID 155561907

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide (CID 164612352) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1OC.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is LAIDALGUFLXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-17-6-7-20(28(34)32-23-12-24(35-3)26(37-5)25(13-23)36-4)10-18(17)8-9-19-11-21(14-30-27(19)29)22-15-31-33(2)16-22/h6-7,10-16H,1-5H3,(H2,29,30)(H,32,34).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 164612352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).