3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide

C26H23F3N6O — CID 10051332

About 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide

3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 10051332) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 10051332
• Molecular Formula: C26H23F3N6O
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: CCNc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H23F3N6O/c1-3-31-21-12-18(11-19(13-21)26(27,28)29)24(36)33-20-7-6-16(2)23(14-20)35-25-32-10-8-22(34-25)17-5-4-9-30-15-17/h4-15,31H,3H2,1-2H3,(H,33,36)(H,32,34,35)
• InChIKey: BQUZPVGCMBMBAU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide (CID 10051332) is 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide is CCNc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is BQUZPVGCMBMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-3-31-21-12-18(11-19(13-21)26(27,28)29)24(36)33-20-7-6-16(2)23(14-20)35-25-32-10-8-22(34-25)17-5-4-9-30-15-17/h4-15,31H,3H2,1-2H3,(H,33,36)(H,32,34,35).

What are the key properties of 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide?

3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 492.51 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10051332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).