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

C23H20ClN3O3 — CID 155523325

IUPAC3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(Cl)cnc3N)c2)cc(OC)c1
InChIInChI=1S/C23H20ClN3O3/c1-14-4-5-17(8-15(14)6-7-16-9-18(24)13-26-22(16)25)23(28)27-19-10-20(29-2)12-21(11-19)30-3/h4-5,8-13H,1-3H3,(H2,25,26)(H,27,28)
InChIKeyIGVIGEAVLYCVHC-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.29
Rot. Bonds4

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

3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide (PubChem CID 155523325) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
PubChem CID155523325
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(Cl)cnc3N)c2)cc(OC)c1
InChIInChI=1S/C23H20ClN3O3/c1-14-4-5-17(8-15(14)6-7-16-9-18(24)13-26-22(16)25)23(28)27-19-10-20(29-2)12-21(11-19)30-3/h4-5,8-13H,1-3H3,(H2,25,26)(H,27,28)
InChIKeyIGVIGEAVLYCVHC-UHFFFAOYSA-N
XLogP4.29
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.29
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

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]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
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]-N-(3,5-dimethoxyphenyl)benzamide
CID 155536550
N-(3,5-dimethoxyphenyl)-3-(2-isoquinolin-4-ylethynyl)-4-methylbenzamide
CID 155537699
N-(3,5-dimethoxyphenyl)-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 155556890
Methyl 6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxylate
CID 155563124
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide
CID 155527702
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-propan-2-ylbenzamide
CID 155538687
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-2-methylbenzamide
CID 164611576

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide (CID 155523325) is 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide is COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(Cl)cnc3N)c2)cc(OC)c1.
What is the InChIKey of 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
The InChIKey is IGVIGEAVLYCVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-14-4-5-17(8-15(14)6-7-16-9-18(24)13-26-22(16)25)23(28)27-19-10-20(29-2)12-21(11-19)30-3/h4-5,8-13H,1-3H3,(H2,25,26)(H,27,28).
What are the key properties of 3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide?
3-[2-(2-amino-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide has a molecular weight of 421.88 g/mol, XLogP of 4.29, 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-5-chloro-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 155523325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).