1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one

C29H42F3N9O — CID 177204333

About 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one

1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one (PubChem CID 177204333) has the molecular formula C29H42F3N9O and a molecular weight of 589.71 g/mol. Its IUPAC name is 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
• PubChem CID: 177204333
• Molecular Formula: C29H42F3N9O
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.35
• IUPAC Name: 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
• SMILES: CCc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCNC2=O)n1
• InChI: InChI=1S/C29H42F3N9O/c1-3-21-19-23(40-17-15-39(16-18-40)22-7-12-38(2)13-8-22)5-6-25(21)36-27-35-20-24(29(30,31)32)26(37-27)33-9-4-11-41-14-10-34-28(41)42/h5-6,19-20,22H,3-4,7-18H2,1-2H3,(H,34,42)(H2,33,35,36,37)
• InChIKey: WRWIIVFBWIYYCH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 91.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one?

The IUPAC name of 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one (CID 177204333) is 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one.

What is the SMILES notation for 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one?

The canonical SMILES for 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one is CCc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCNC2=O)n1.

What is the InChIKey of 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one?

The InChIKey is WRWIIVFBWIYYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N9O/c1-3-21-19-23(40-17-15-39(16-18-40)22-7-12-38(2)13-8-22)5-6-25(21)36-27-35-20-24(29(30,31)32)26(37-27)33-9-4-11-41-14-10-34-28(41)42/h5-6,19-20,22H,3-4,7-18H2,1-2H3,(H,34,42)(H2,33,35,36,37).

What are the key properties of 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one?

1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one has a molecular weight of 589.71 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one is sourced from PubChem (CID 177204333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).