4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C28H27ClF3N7O2 — CID 69449518

About 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 69449518) has the molecular formula C28H27ClF3N7O2 and a molecular weight of 586.02 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 69449518
• Molecular Formula: C28H27ClF3N7O2
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.19
• IUPAC Name: 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• SMILES: COc1ccc(-c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ncccc4Cl)CC3C)n2)c(OC)c1
• InChI: InChI=1S/C28H27ClF3N7O2/c1-17-16-38(25-22(29)5-4-12-33-25)13-14-39(17)27-36-24(21-11-10-20(40-2)15-23(21)41-3)35-26(37-27)34-19-8-6-18(7-9-19)28(30,31)32/h4-12,15,17H,13-14,16H2,1-3H3,(H,34,35,36,37)
• InChIKey: NGBYGHKNNOMLLA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 69449518) is 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is COc1ccc(-c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCN(c4ncccc4Cl)CC3C)n2)c(OC)c1.

What is the InChIKey of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is NGBYGHKNNOMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O2/c1-17-16-38(25-22(29)5-4-12-33-25)13-14-39(17)27-36-24(21-11-10-20(40-2)15-23(21)41-3)35-26(37-27)34-19-8-6-18(7-9-19)28(30,31)32/h4-12,15,17H,13-14,16H2,1-3H3,(H,34,35,36,37).

What are the key properties of 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 586.02 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 69449518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).