1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

C25H34F3N7O — CID 155269704

About 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (PubChem CID 155269704) has the molecular formula C25H34F3N7O and a molecular weight of 505.59 g/mol. Its IUPAC name is 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
• PubChem CID: 155269704
• Molecular Formula: C25H34F3N7O
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.28
• IUPAC Name: 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
• SMILES: Cc1cc(N2CCN(C)CC2)ncc1Nc1cc(NCCCN2CCCCC2=O)c(C(F)(F)F)cn1
• InChI: InChI=1S/C25H34F3N7O/c1-18-14-23(34-12-10-33(2)11-13-34)31-17-21(18)32-22-15-20(19(16-30-22)25(26,27)28)29-7-5-9-35-8-4-3-6-24(35)36/h14-17H,3-13H2,1-2H3,(H2,29,30,32)
• InChIKey: OJABVVDAYVVVBA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

The IUPAC name of 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (CID 155269704) is 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

What is the SMILES notation for 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

The canonical SMILES for 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is Cc1cc(N2CCN(C)CC2)ncc1Nc1cc(NCCCN2CCCCC2=O)c(C(F)(F)F)cn1.

What is the InChIKey of 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

The InChIKey is OJABVVDAYVVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N7O/c1-18-14-23(34-12-10-33(2)11-13-34)31-17-21(18)32-22-15-20(19(16-30-22)25(26,27)28)29-7-5-9-35-8-4-3-6-24(35)36/h14-17H,3-13H2,1-2H3,(H2,29,30,32).

What are the key properties of 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?

1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one has a molecular weight of 505.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[4-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155269704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).