5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide

C22H19ClN4O — CID 58235224

IUPAC5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2C)ccc1Cl
InChIInChI=1S/C22H19ClN4O/c1-13-15(6-9-21(24)27-13)4-7-17-14(2)26-11-10-18(17)16-5-8-20(23)19(12-16)22(28)25-3/h5-6,8-12H,1-3H3,(H2,24,27)(H,25,28)
InChIKeyBIMBUGIPOPZBMW-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.76
Rot. Bonds2

About 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide

5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide (PubChem CID 58235224) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide.

Molecular Properties

Compound Name5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide
PubChem CID58235224
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2C)ccc1Cl
InChIInChI=1S/C22H19ClN4O/c1-13-15(6-9-21(24)27-13)4-7-17-14(2)26-11-10-18(17)16-5-8-20(23)19(12-16)22(28)25-3/h5-6,8-12H,1-3H3,(H2,24,27)(H,25,28)
InChIKeyBIMBUGIPOPZBMW-UHFFFAOYSA-N
XLogP3.76
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.76
H-Bond Donors ≤ 52
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]-2-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 58235229
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
2-chloro-N-methyl-5-pyridin-4-ylbenzamide
CID 28809932
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 58235235
4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
CID 58235315
6-amino-3-chloro-N-methylpyridine-2-carboxamide
CID 62156050
3-amino-6-[3-(benzylcarbamoyl)-4-chlorophenyl]-N-methylpyrazine-2-carboxamide
CID 68651264
2-amino-5-chloro-N-methylpyridine-4-carboxamide
CID 114921748
3-amino-2-chloro-N,6-dimethylpyridine-4-carboxamide
CID 169154520
2-chloro-5-(3,5-dimethoxyphenyl)-N-methylbenzamide
CID 56715762
2-amino-N-methyl-5-(2-methyl-4-pyridinyl)pyridine-3-carboxamide
CID 144889183
5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
CID 58235215

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide?
The IUPAC name of 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide (CID 58235224) is 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide.
What is the SMILES notation for 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide?
The canonical SMILES for 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide is CNC(=O)c1cc(-c2ccnc(C)c2C#Cc2ccc(N)nc2C)ccc1Cl.
What is the InChIKey of 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide?
The InChIKey is BIMBUGIPOPZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-13-15(6-9-21(24)27-13)4-7-17-14(2)26-11-10-18(17)16-5-8-20(23)19(12-16)22(28)25-3/h5-6,8-12H,1-3H3,(H2,24,27)(H,25,28).
What are the key properties of 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide?
5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide has a molecular weight of 390.87 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-chloro-N-methylbenzamide is sourced from PubChem (CID 58235224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).