2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one

C34H47F3N8O — CID 177204054

About 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one

2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one (PubChem CID 177204054) has the molecular formula C34H47F3N8O and a molecular weight of 640.80 g/mol. Its IUPAC name is 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

• Compound Name: 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one
• PubChem CID: 177204054
• Molecular Formula: C34H47F3N8O
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.38
• IUPAC Name: 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(NCCCN5C(=O)C6CCC5CC6)n4)c(C4CC4)c3)CC2)CC1
• InChI: InChI=1S/C34H47F3N8O/c1-42-17-19-44(20-18-42)25-11-15-43(16-12-25)27-9-10-30(28(21-27)23-3-4-23)40-33-39-22-29(34(35,36)37)31(41-33)38-13-2-14-45-26-7-5-24(6-8-26)32(45)46/h9-10,21-26H,2-8,11-20H2,1H3,(H2,38,39,40,41)
• InChIKey: RNLZMEUGXHBFNA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 79.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	5.54
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 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one?

The IUPAC name of 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one (CID 177204054) is 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one.

What is the SMILES notation for 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one?

The canonical SMILES for 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one is CN1CCN(C2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(NCCCN5C(=O)C6CCC5CC6)n4)c(C4CC4)c3)CC2)CC1.

What is the InChIKey of 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one?

The InChIKey is RNLZMEUGXHBFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F3N8O/c1-42-17-19-44(20-18-42)25-11-15-43(16-12-25)27-9-10-30(28(21-27)23-3-4-23)40-33-39-22-29(34(35,36)37)31(41-33)38-13-2-14-45-26-7-5-24(6-8-26)32(45)46/h9-10,21-26H,2-8,11-20H2,1H3,(H2,38,39,40,41).

What are the key properties of 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one?

2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one has a molecular weight of 640.80 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 177204054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).