N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C56H82ClF3N14O6Si — CID 167649426

About N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 167649426) has the molecular formula C56H82ClF3N14O6Si and a molecular weight of 1167.90 g/mol. Its IUPAC name is N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 167649426
• Molecular Formula: C56H82ClF3N14O6Si
• Molecular Weight: 1167.90 g/mol
• Exact Mass: 1166.60
• IUPAC Name: N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: CC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(NC(=CN)/C=N/CCO)n3)cc2C(F)(F)F)C1.CC(C)(C)[Si](C)(C)OCC/N=C/C(N)=CN.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
• InChI: InChI=1S/C25H32F3N7O3.C20H25ClN4O2.C11H25N3OSi/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;1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4;1-11(2,3)16(4,5)15-7-6-14-9-10(13)8-12/h4-7,10-11,13,19,36H,8-9,12,14-15,29H2,1-3H3,(H,32,37)(H,31,33,34);5-9,16H,10-12H2,1-4H3,(H,23,26);8-9H,6-7,12-13H2,1-5H3/b18-11?,30-13+;;10-8?,14-9+
• InChIKey: COCBZAYCTRHMPS-MYXFRFBHSA-N
• XLogP: 8.80
• TPSA: 278.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.90
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 167649426) is N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(NC(=CN)/C=N/CCO)n3)cc2C(F)(F)F)C1.CC(C)(C)[Si](C)(C)OCC/N=C/C(N)=CN.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1.

What is the InChIKey of N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The InChIKey is COCBZAYCTRHMPS-MYXFRFBHSA-N. The full InChI is InChI=1S/C25H32F3N7O3.C20H25ClN4O2.C11H25N3OSi/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;1-13-9-14(17-7-8-22-18(21)24-17)5-6-15(13)10-23-19(26)25-11-16(12-25)27-20(2,3)4;1-11(2,3)16(4,5)15-7-6-14-9-10(13)8-12/h4-7,10-11,13,19,36H,8-9,12,14-15,29H2,1-3H3,(H,32,37)(H,31,33,34);5-9,16H,10-12H2,1-4H3,(H,23,26);8-9H,6-7,12-13H2,1-5H3/b18-11?,30-13+;;10-8?,14-9+.

What are the key properties of N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 1167.90 g/mol, XLogP of 8.80, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[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;3-[2-[tert-butyl(dimethyl)silyl]oxyethylimino]prop-1-ene-1,2-diamine;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 167649426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).