N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C24H17F3N6O — CID 155253603

About N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253603) has the molecular formula C24H17F3N6O and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 155253603
• Molecular Formula: C24H17F3N6O
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.14
• IUPAC Name: N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: C#Cc1nc2nc(NC)ncc2cc1-c1cc(NC(=O)c2ccnc(C(F)(F)F)c2)ccc1C
• InChI: InChI=1S/C24H17F3N6O/c1-4-19-18(9-15-12-30-23(28-3)33-21(15)32-19)17-11-16(6-5-13(17)2)31-22(34)14-7-8-29-20(10-14)24(25,26)27/h1,5-12H,2-3H3,(H,31,34)(H,28,30,32,33)
• InChIKey: CYGJGSGLEGETEL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253603) is N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is C#Cc1nc2nc(NC)ncc2cc1-c1cc(NC(=O)c2ccnc(C(F)(F)F)c2)ccc1C.

What is the InChIKey of N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is CYGJGSGLEGETEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O/c1-4-19-18(9-15-12-30-23(28-3)33-21(15)32-19)17-11-16(6-5-13(17)2)31-22(34)14-7-8-29-20(10-14)24(25,26)27/h1,5-12H,2-3H3,(H,31,34)(H,28,30,32,33).

What are the key properties of N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 462.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-ethynyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).