1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C25H35F3N6O — CID 68603913

About 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 68603913) has the molecular formula C25H35F3N6O and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 68603913
• Molecular Formula: C25H35F3N6O
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.28
• IUPAC Name: 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CC(C)N(Cc1cccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCC3=O)n2)c1)C(C)C
• InChI: InChI=1S/C25H35F3N6O/c1-17(2)34(18(3)4)16-19-8-5-9-20(14-19)31-24-30-15-21(25(26,27)28)23(32-24)29-11-7-13-33-12-6-10-22(33)35/h5,8-9,14-15,17-18H,6-7,10-13,16H2,1-4H3,(H2,29,30,31,32)
• InChIKey: SLRBLILCSJQLFY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 68603913) is 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CC(C)N(Cc1cccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCC3=O)n2)c1)C(C)C.

What is the InChIKey of 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is SLRBLILCSJQLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O/c1-17(2)34(18(3)4)16-19-8-5-9-20(14-19)31-24-30-15-21(25(26,27)28)23(32-24)29-11-7-13-33-12-6-10-22(33)35/h5,8-9,14-15,17-18H,6-7,10-13,16H2,1-4H3,(H2,29,30,31,32).

What are the key properties of 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 492.59 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 68603913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).