N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide

C24H19F3N6O — CID 122316192

About N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide

N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 122316192) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 122316192
• Molecular Formula: C24H19F3N6O
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.16
• IUPAC Name: N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)ncn2)c1
• InChI: InChI=1S/C24H19F3N6O/c1-15-10-11-28-20(12-15)33-22-13-21(29-14-30-22)31-16-6-8-17(9-7-16)32-23(34)18-4-2-3-5-19(18)24(25,26)27/h2-14H,1H3,(H,32,34)(H2,28,29,30,31,33)
• InChIKey: QGUCTRABZOCJEQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide (CID 122316192) is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)ncn2)c1.

What is the InChIKey of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?

The InChIKey is QGUCTRABZOCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c1-15-10-11-28-20(12-15)33-22-13-21(29-14-30-22)31-16-6-8-17(9-7-16)32-23(34)18-4-2-3-5-19(18)24(25,26)27/h2-14H,1H3,(H,32,34)(H2,28,29,30,31,33).

What are the key properties of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide?

N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 464.45 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 122316192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).