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

C26H33F3N6O3 — CID 175591067

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

4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 175591067) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 175591067
• Molecular Formula: C26H33F3N6O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: O=C1CCOCCN1CCCNc1nc(Nc2ccc(C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H33F3N6O3/c27-26(28,29)20-15-32-25(34-24(20)31-7-1-9-35-10-13-37-11-6-23(35)36)33-21-5-4-18(14-19(21)17-2-3-17)22-16-30-8-12-38-22/h4-5,14-15,17,22,30H,1-3,6-13,16H2,(H2,31,32,33,34)
• InChIKey: GLHYNDRRKSGWTA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
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-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 175591067) is 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCCNc1nc(Nc2ccc(C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F.

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

The InChIKey is GLHYNDRRKSGWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c27-26(28,29)20-15-32-25(34-24(20)31-7-1-9-35-10-13-37-11-6-23(35)36)33-21-5-4-18(14-19(21)17-2-3-17)22-16-30-8-12-38-22/h4-5,14-15,17,22,30H,1-3,6-13,16H2,(H2,31,32,33,34).

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

4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 534.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 175591067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).