N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide

C27H30F3N9O2 — CID 25129040

About N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide (PubChem CID 25129040) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
• PubChem CID: 25129040
• Molecular Formula: C27H30F3N9O2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
• SMILES: CNc1cc(-n2ncnc2Nc2cc(C(=O)Nc3cc(OCCCN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C27H30F3N9O2/c1-17-6-7-18(10-22(17)37-26-34-16-35-39(26)24-14-23(31-2)32-15-33-24)25(40)36-20-11-19(27(28,29)30)12-21(13-20)41-9-5-8-38(3)4/h6-7,10-16H,5,8-9H2,1-4H3,(H,36,40)(H,31,32,33)(H,34,35,37)
• InChIKey: HOUOHYKEHDWDIP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

The IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide (CID 25129040) is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide.

What is the SMILES notation for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

The canonical SMILES for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide is CNc1cc(-n2ncnc2Nc2cc(C(=O)Nc3cc(OCCCN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1.

What is the InChIKey of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

The InChIKey is HOUOHYKEHDWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-17-6-7-18(10-22(17)37-26-34-16-35-39(26)24-14-23(31-2)32-15-33-24)25(40)36-20-11-19(27(28,29)30)12-21(13-20)41-9-5-8-38(3)4/h6-7,10-16H,5,8-9H2,1-4H3,(H,36,40)(H,31,32,33)(H,34,35,37).

What are the key properties of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide has a molecular weight of 569.59 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide is sourced from PubChem (CID 25129040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).