2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C44H36Cl2N12O3 — CID 158448667

About 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 158448667) has the molecular formula C44H36Cl2N12O3 and a molecular weight of 851.76 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• PubChem CID: 158448667
• Molecular Formula: C44H36Cl2N12O3
• Molecular Weight: 851.76 g/mol
• Exact Mass: 850.24
• IUPAC Name: 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• SMILES: Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)c1ccnc(Cl)c1
• InChI: InChI=1S/C22H17ClN6O.C16H15N5.C6H4ClNO2/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;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;7-5-3-4(6(9)10)1-2-8-5/h2-13H,1H3,(H,27,30)(H,26,28,29);2-10H,17H2,1H3,(H,19,20,21);1-3H,(H,9,10)
• InChIKey: HDRXTWFJLKOHEM-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 219.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.76
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The IUPAC name of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 158448667) is 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The canonical SMILES for 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)c1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The InChIKey is HDRXTWFJLKOHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O.C16H15N5.C6H4ClNO2/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;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;7-5-3-4(6(9)10)1-2-8-5/h2-13H,1H3,(H,27,30)(H,26,28,29);2-10H,17H2,1H3,(H,19,20,21);1-3H,(H,9,10).

What are the key properties of 2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

2-chloro-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-4-carboxamide;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 851.76 g/mol, XLogP of 9.50, 9 rotatable bonds, 5 hydrogen bond donors, and 13 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;2-chloropyridine-4-carboxylic acid;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 158448667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).