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

C58H80ClF3N16O4 — CID 167656473

About N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 167656473) has the molecular formula C58H80ClF3N16O4 and a molecular weight of 1157.83 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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• PubChem CID: 167656473
• Molecular Formula: C58H80ClF3N16O4
• Molecular Weight: 1157.83 g/mol
• Exact Mass: 1156.62
• IUPAC Name: N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
• SMILES: CN1CCC(/N=C/C(N)=CN)CC1.CN1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
• InChI: InChI=1S/C29H37F3N8O2.C20H25ClN4O2.C9H18N4/c1-28(2,3)42-23-17-39(18-23)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-21-15-35-40(16-21)22-8-11-38(4)12-9-22;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;1-13-4-2-9(3-5-13)12-7-8(11)6-10/h5-7,10,13,15-16,22-23H,8-9,11-12,14,17-18H2,1-4H3,(H,34,41)(H,33,36,37);5-9,16H,10-12H2,1-4H3,(H,23,26);6-7,9H,2-5,10-11H2,1H3/b;;8-6?,12-7+
• InChIKey: BJTPNRCVFCYDMB-QNOFGVKYSA-N
• XLogP: 8.80
• TPSA: 235.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.83
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 167656473) is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;3-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CN1CCC(/N=C/C(N)=CN)CC1.CN1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)CC1.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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?

The InChIKey is BJTPNRCVFCYDMB-QNOFGVKYSA-N. The full InChI is InChI=1S/C29H37F3N8O2.C20H25ClN4O2.C9H18N4/c1-28(2,3)42-23-17-39(18-23)27(41)34-14-20-6-5-19(13-24(20)29(30,31)32)25-7-10-33-26(37-25)36-21-15-35-40(16-21)22-8-11-38(4)12-9-22;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;1-13-4-2-9(3-5-13)12-7-8(11)6-10/h5-7,10,13,15-16,22-23H,8-9,11-12,14,17-18H2,1-4H3,(H,34,41)(H,33,36,37);5-9,16H,10-12H2,1-4H3,(H,23,26);6-7,9H,2-5,10-11H2,1H3/b;;8-6?,12-7+.

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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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 1157.83 g/mol, XLogP of 8.80, 13 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-(1-methylpiperidin-4-yl)iminoprop-1-ene-1,2-diamine;N-[[4-[2-[[1-(1-methylpiperidin-4-yl)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 167656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).