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

C28H38F3N7O2 — CID 155269645

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

4-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269645) has the molecular formula C28H38F3N7O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)pyrrolidin-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-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155269645
• Molecular Formula: C28H38F3N7O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.30
• IUPAC Name: 4-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1
• InChI: InChI=1S/C28H38F3N7O2/c1-36(2)21-8-12-38(18-21)20-6-7-24(22(16-20)19-4-5-19)34-27-33-17-23(28(29,30)31)26(35-27)32-10-3-11-37-13-15-40-14-9-25(37)39/h6-7,16-17,19,21H,3-5,8-15,18H2,1-2H3,(H2,32,33,34,35)
• InChIKey: CVVFWGFFDJLLKE-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.31
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-(dimethylamino)pyrrolidin-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-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269645) is 4-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)pyrrolidin-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-(dimethylamino)pyrrolidin-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-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN(C)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1.

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

The InChIKey is CVVFWGFFDJLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N7O2/c1-36(2)21-8-12-38(18-21)20-6-7-24(22(16-20)19-4-5-19)34-27-33-17-23(28(29,30)31)26(35-27)32-10-3-11-37-13-15-40-14-9-25(37)39/h6-7,16-17,19,21H,3-5,8-15,18H2,1-2H3,(H2,32,33,34,35).

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

4-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 561.65 g/mol, XLogP of 4.31, 10 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-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).