5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide

C22H19FN4O — CID 58235286

IUPAC5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCc1nccc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H19FN4O/c1-14-17(7-4-15-5-9-21(24)26-13-15)18(10-11-25-14)16-6-8-20(23)19(12-16)22(28)27(2)3/h5-6,8-13H,1-3H3,(H2,24,26)
InChIKeySMORIFPZBBKLIZ-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.27
Rot. Bonds2

About 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide

5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 58235286) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID58235286
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCc1nccc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H19FN4O/c1-14-17(7-4-15-5-9-21(24)26-13-15)18(10-11-25-14)16-6-8-20(23)19(12-16)22(28)27(2)3/h5-6,8-13H,1-3H3,(H2,24,26)
InChIKeySMORIFPZBBKLIZ-UHFFFAOYSA-N
XLogP3.27
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.27
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

4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
CID 58235315
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
CID 58235215
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
[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-(2-methoxyethyl)pyridine-2-carboxamide
CID 58235235
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
CID 58073024
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46932206
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide
CID 58235224
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid
CID 58235325

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide (CID 58235286) is 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide is Cc1nccc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is SMORIFPZBBKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-14-17(7-4-15-5-9-21(24)26-13-15)18(10-11-25-14)16-6-8-20(23)19(12-16)22(28)27(2)3/h5-6,8-13H,1-3H3,(H2,24,26).
What are the key properties of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide?
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 374.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 58235286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).