4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C29H40F3N7O2 — CID 155269619

About 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269619) has the molecular formula C29H40F3N7O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269619
• Molecular Formula: C29H40F3N7O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.32
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC(C)N1C
• InChI: InChI=1S/C29H40F3N7O2/c1-19-17-39(18-20(2)37(19)3)22-7-8-25(23(15-22)21-5-6-21)35-28-34-16-24(29(30,31)32)27(36-28)33-10-4-11-38-12-14-41-13-9-26(38)40/h7-8,15-16,19-21H,4-6,9-14,17-18H2,1-3H3,(H2,33,34,35,36)
• InChIKey: PEGMKYTYRZPTDZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.70
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 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269619) is 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)CC(C)N1C.

What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is PEGMKYTYRZPTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2/c1-19-17-39(18-20(2)37(19)3)22-7-8-25(23(15-22)21-5-6-21)35-28-34-16-24(29(30,31)32)27(36-28)33-10-4-11-38-12-14-41-13-9-26(38)40/h7-8,15-16,19-21H,4-6,9-14,17-18H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 575.68 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-cyclopropyl-4-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).