2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide

C22H17ClN6O — CID 59198043

IUPAC2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C22H17ClN6O/c1-14-4-5-17(27-21(30)15-6-9-25-20(23)11-15)12-19(14)29-22-26-10-7-18(28-22)16-3-2-8-24-13-16/h2-13H,1H3,(H,27,30)(H,26,28,29)
InChIKeyIITIYXYDKBOMQO-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.89
Rot. Bonds5

About 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide

2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide (PubChem CID 59198043) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide
PubChem CID59198043
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C22H17ClN6O/c1-14-4-5-17(27-21(30)15-6-9-25-20(23)11-15)12-19(14)29-22-26-10-7-18(28-22)16-3-2-8-24-13-16/h2-13H,1H3,(H,27,30)(H,26,28,29)
InChIKeyIITIYXYDKBOMQO-UHFFFAOYSA-N
XLogP4.89
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide (CID 59198043) is 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
The InChIKey is IITIYXYDKBOMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-14-4-5-17(27-21(30)15-6-9-25-20(23)11-15)12-19(14)29-22-26-10-7-18(28-22)16-3-2-8-24-13-16/h2-13H,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide?
2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 59198043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).