N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C52H70ClF3N14O6 — CID 167606417

About N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 167606417) has the molecular formula C52H70ClF3N14O6 and a molecular weight of 1079.67 g/mol. Its IUPAC name is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-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-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 167606417
• Molecular Formula: C52H70ClF3N14O6
• Molecular Weight: 1079.67 g/mol
• Exact Mass: 1078.52
• IUPAC Name: N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: COCC/N=C/C(N)=CN.COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
• InChI: InChI=1S/C26H32F3N7O3.C20H25ClN4O2.C6H13N3O/c1-25(2,3)39-20-15-35(16-20)24(37)31-12-18-6-5-17(11-21(18)26(27,28)29)22-7-8-30-23(34-22)33-19-13-32-36(14-19)9-10-38-4;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;1-10-3-2-9-5-6(8)4-7/h5-8,11,13-14,20H,9-10,12,15-16H2,1-4H3,(H,31,37)(H,30,33,34);5-9,16H,10-12H2,1-4H3,(H,23,26);4-5H,2-3,7-8H2,1H3/b;;6-4?,9-5+
• InChIKey: NZHPRZYJTAVHAK-SXFSACSQSA-N
• XLogP: 7.73
• TPSA: 247.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.67
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-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-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 167606417) is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-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-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-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-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is COCC/N=C/C(N)=CN.COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)(C)C)C4)c(C(F)(F)F)c3)n2)cn1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1.

What is the InChIKey of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The InChIKey is NZHPRZYJTAVHAK-SXFSACSQSA-N. The full InChI is InChI=1S/C26H32F3N7O3.C20H25ClN4O2.C6H13N3O/c1-25(2,3)39-20-15-35(16-20)24(37)31-12-18-6-5-17(11-21(18)26(27,28)29)22-7-8-30-23(34-22)33-19-13-32-36(14-19)9-10-38-4;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;1-10-3-2-9-5-6(8)4-7/h5-8,11,13-14,20H,9-10,12,15-16H2,1-4H3,(H,31,37)(H,30,33,34);5-9,16H,10-12H2,1-4H3,(H,23,26);4-5H,2-3,7-8H2,1H3/b;;6-4?,9-5+.

What are the key properties of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 1079.67 g/mol, XLogP of 7.73, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(2-methoxyethylimino)prop-1-ene-1,2-diamine;N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 167606417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).