6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide

C25H24N4O4 — CID 155561907

IUPAC6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1
InChIInChI=1S/C25H24N4O4/c1-15-5-6-18(25(31)29-20-11-21(32-3)13-22(12-20)33-4)9-16(15)7-8-17-10-19(24(30)27-2)14-28-23(17)26/h5-6,9-14H,1-4H3,(H2,26,28)(H,27,30)(H,29,31)
InChIKeyIYLUYZABHQYWNY-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.00
Rot. Bonds5

About 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide

6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide (PubChem CID 155561907) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
PubChem CID155561907
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1
InChIInChI=1S/C25H24N4O4/c1-15-5-6-18(25(31)29-20-11-21(32-3)13-22(12-20)33-4)9-16(15)7-8-17-10-19(24(30)27-2)14-28-23(17)26/h5-6,9-14H,1-4H3,(H2,26,28)(H,27,30)(H,29,31)
InChIKeyIYLUYZABHQYWNY-UHFFFAOYSA-N
XLogP3.00
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-dimethylphenyl)-3-(3-methoxyphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 140762429
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
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
N-(3-methoxyphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 164524467
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
5-(4-acetamidophenyl)-2-amino-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 44529091
3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155523325
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methoxybenzamide
CID 155529052
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)benzamide
CID 155536550
N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
CID 155537699

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide (CID 155561907) is 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N)c(C#Cc2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2C)c1.
What is the InChIKey of 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide?
The InChIKey is IYLUYZABHQYWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-5-6-18(25(31)29-20-11-21(32-3)13-22(12-20)33-4)9-16(15)7-8-17-10-19(24(30)27-2)14-28-23(17)26/h5-6,9-14H,1-4H3,(H2,26,28)(H,27,30)(H,29,31).
What are the key properties of 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide?
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 155561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).