1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

C26H34F3N7O3 — CID 174335082

About 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 174335082) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
• PubChem CID: 174335082
• Molecular Formula: C26H34F3N7O3
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.27
• IUPAC Name: 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
• SMILES: COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1
• InChI: InChI=1S/C26H34F3N7O3/c1-34-12-14-36(15-13-34)24(38)18-7-8-20(21(16-18)39-2)32-25-31-17-19(26(27,28)29)23(33-25)30-9-5-11-35-10-4-3-6-22(35)37/h7-8,16-17H,3-6,9-15H2,1-2H3,(H2,30,31,32,33)
• InChIKey: NLFAMHFJAZZMDL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The IUPAC name of 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 174335082) is 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.

What is the SMILES notation for 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The canonical SMILES for 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCC2=O)n1.

What is the InChIKey of 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The InChIKey is NLFAMHFJAZZMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O3/c1-34-12-14-36(15-13-34)24(38)18-7-8-20(21(16-18)39-2)32-25-31-17-19(26(27,28)29)23(33-25)30-9-5-11-35-10-4-3-6-22(35)37/h7-8,16-17H,3-6,9-15H2,1-2H3,(H2,30,31,32,33).

What are the key properties of 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?

1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 549.60 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 174335082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).