N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide

C31H27F3N8O — CID 143524340

About N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 143524340) has the molecular formula C31H27F3N8O and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 143524340
• Molecular Formula: C31H27F3N8O
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CNCc1ccnc(Nc2cc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncn2)c1
• InChI: InChI=1S/C31H27F3N8O/c1-19-8-9-23(40-30(43)21-5-3-6-22(14-21)31(32,33)34)15-25(19)41-29-24(7-4-11-37-29)26-16-28(39-18-38-26)42-27-13-20(17-35-2)10-12-36-27/h3-16,18,35H,17H2,1-2H3,(H,37,41)(H,40,43)(H,36,38,39,42)
• InChIKey: GMDFYTIQSJBKSD-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 116.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 143524340) is N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is CNCc1ccnc(Nc2cc(-c3cccnc3Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ncn2)c1.

What is the InChIKey of N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is GMDFYTIQSJBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O/c1-19-8-9-23(40-30(43)21-5-3-6-22(14-21)31(32,33)34)15-25(19)41-29-24(7-4-11-37-29)26-16-28(39-18-38-26)42-27-13-20(17-35-2)10-12-36-27/h3-16,18,35H,17H2,1-2H3,(H,37,41)(H,40,43)(H,36,38,39,42).

What are the key properties of N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 584.61 g/mol, XLogP of 6.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143524340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).