3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide

C23H21N3O3 — CID 155512202

IUPAC3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cccnc3N)c2)cc(OC)c1
InChIInChI=1S/C23H21N3O3/c1-15-6-7-18(11-17(15)9-8-16-5-4-10-25-22(16)24)23(27)26-19-12-20(28-2)14-21(13-19)29-3/h4-7,10-14H,1-3H3,(H2,24,25)(H,26,27)
InChIKeyAPSULEQOPOUXID-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.64
Rot. Bonds4

About 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide

3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide (PubChem CID 155512202) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
PubChem CID155512202
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cccnc3N)c2)cc(OC)c1
InChIInChI=1S/C23H21N3O3/c1-15-6-7-18(11-17(15)9-8-16-5-4-10-25-22(16)24)23(27)26-19-12-20(28-2)14-21(13-19)29-3/h4-7,10-14H,1-3H3,(H2,24,25)(H,26,27)
InChIKeyAPSULEQOPOUXID-UHFFFAOYSA-N
XLogP3.64
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
4-{6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}benzaldehyde
CID 11710340
3-tert-butyl-N-(3-(2-oxo-1,2-dihydropyrido[2,3-b]pyrazin-8-yloxy)phenyl)benzamide
CID 44134090
3-isopropyl-N-(3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440300
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]-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
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164616266
5'-(3-(3-Methoxyphenyl)ureido)-2'-methyl-N-(pyridin-4-yl)-[1,1'-biphenyl]-4-carboxamide
CID 44526076
3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155523325

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide (CID 155512202) is 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide is COc1cc(NC(=O)c2ccc(C)c(C#Cc3cccnc3N)c2)cc(OC)c1.
What is the InChIKey of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
The InChIKey is APSULEQOPOUXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-6-7-18(11-17(15)9-8-16-5-4-10-25-22(16)24)23(27)26-19-12-20(28-2)14-21(13-19)29-3/h4-7,10-14H,1-3H3,(H2,24,25)(H,26,27).
What are the key properties of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide has a molecular weight of 387.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 155512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).