3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal

C28H40F3N7O2 — CID 155722160

About 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal

3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal (PubChem CID 155722160) has the molecular formula C28H40F3N7O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal.

Molecular Properties

• Compound Name: 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal
• PubChem CID: 155722160
• Molecular Formula: C28H40F3N7O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.32
• IUPAC Name: 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal
• SMILES: CN(CCCNc1nc(Nc2ccc(N3CC(N(C)C)C3)cc2C2CC2)ncc1C(F)(F)F)CCOCCC=O
• InChI: InChI=1S/C28H40F3N7O2/c1-36(2)22-18-38(19-22)21-8-9-25(23(16-21)20-6-7-20)34-27-33-17-24(28(29,30)31)26(35-27)32-10-4-11-37(3)12-15-40-14-5-13-39/h8-9,13,16-17,20,22H,4-7,10-12,14-15,18-19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: BJZQXIKXXGCFIC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal?

The IUPAC name of 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal (CID 155722160) is 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal.

What is the SMILES notation for 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal?

The canonical SMILES for 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal is CN(CCCNc1nc(Nc2ccc(N3CC(N(C)C)C3)cc2C2CC2)ncc1C(F)(F)F)CCOCCC=O.

What is the InChIKey of 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal?

The InChIKey is BJZQXIKXXGCFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N7O2/c1-36(2)22-18-38(19-22)21-8-9-25(23(16-21)20-6-7-20)34-27-33-17-24(28(29,30)31)26(35-27)32-10-4-11-37(3)12-15-40-14-5-13-39/h8-9,13,16-17,20,22H,4-7,10-12,14-15,18-19H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal?

3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal has a molecular weight of 563.67 g/mol, XLogP of 4.21, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[2-[2-cyclopropyl-4-[3-(dimethylamino)azetidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl-methylamino]ethoxy]propanal is sourced from PubChem (CID 155722160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).