N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C25H32F3N7O3 — CID 166003791

About N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 166003791) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 166003791
• Molecular Formula: C25H32F3N7O3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: CC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(NC(/C=N/CCO)=C/N)n3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C25H32F3N7O3/c1-24(2,3)38-19-14-35(15-19)23(37)32-12-17-5-4-16(10-20(17)25(26,27)28)21-6-7-31-22(34-21)33-18(11-29)13-30-8-9-36/h4-7,10-11,13,19,36H,8-9,12,14-15,29H2,1-3H3,(H,32,37)(H,31,33,34)/b18-11+,30-13+
• InChIKey: XAEVCTNEVCCPQU-DAEYCCOASA-N
• XLogP: 3.15
• TPSA: 137.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 166003791) is N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(NC(/C=N/CCO)=C/N)n3)cc2C(F)(F)F)C1.

What is the InChIKey of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The InChIKey is XAEVCTNEVCCPQU-DAEYCCOASA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-24(2,3)38-19-14-35(15-19)23(37)32-12-17-5-4-16(10-20(17)25(26,27)28)21-6-7-31-22(34-21)33-18(11-29)13-30-8-9-36/h4-7,10-11,13,19,36H,8-9,12,14-15,29H2,1-3H3,(H,32,37)(H,31,33,34)/b18-11+,30-13+.

What are the key properties of N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 166003791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).