4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide

C22H20N4O — CID 58235315

IUPAC4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
SMILESCc1nccc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H20N4O/c1-15-19(10-4-16-5-11-21(23)25-14-16)20(12-13-24-15)17-6-8-18(9-7-17)22(27)26(2)3/h5-9,11-14H,1-3H3,(H2,23,25)
InChIKeyXIMXXYLPAYTZQO-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.14
Rot. Bonds2

About 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide

4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 58235315) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
PubChem CID58235315
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
SMILESCc1nccc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H20N4O/c1-15-19(10-4-16-5-11-21(23)25-14-16)20(12-13-24-15)17-6-8-18(9-7-17)22(27)26(2)3/h5-9,11-14H,1-3H3,(H2,23,25)
InChIKeyXIMXXYLPAYTZQO-UHFFFAOYSA-N
XLogP3.14
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
CID 58235286
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 58235235
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 58235229
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
CID 58235215
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-[4-methyl-6-(6-methyl-3-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
CID 58072968
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]phenyl]-(4-butylpiperazin-1-yl)methanone
CID 58072649
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide (CID 58235315) is 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide is Cc1nccc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is XIMXXYLPAYTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-19(10-4-16-5-11-21(23)25-14-16)20(12-13-24-15)17-6-8-18(9-7-17)22(27)26(2)3/h5-9,11-14H,1-3H3,(H2,23,25).
What are the key properties of 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide?
4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 356.43 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58235315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).