N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C62H94B2BrClN14O8 — CID 167595122

About N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167595122) has the molecular formula C62H94B2BrClN14O8 and a molecular weight of 1300.50 g/mol. Its IUPAC name is N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167595122
• Molecular Formula: C62H94B2BrClN14O8
• Molecular Weight: 1300.50 g/mol
• Exact Mass: 1298.64
• IUPAC Name: N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C/N=C(\C)C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)(C)C)C3)c(C)c2)n1.C/N=C(\C)C(=CN)Nc1nccc(Cl)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(Br)ccc1CNC(=O)N1CC(OC(C)(C)C)C1
• InChI: InChI=1S/C25H35N7O2.C16H23BrN2O2.C12H24B2O4.C9H12ClN5/c1-16-11-18(21-9-10-28-23(30-21)31-22(12-26)17(2)27-6)7-8-19(16)13-29-24(33)32-14-20(15-32)34-25(3,4)5;1-11-7-13(17)6-5-12(11)8-18-15(20)19-9-14(10-19)21-16(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(12-2)7(5-11)14-9-13-4-3-8(10)15-9/h7-12,20H,13-15,26H2,1-6H3,(H,29,33)(H,28,30,31);5-7,14H,8-10H2,1-4H3,(H,18,20);1-8H3;3-5H,11H2,1-2H3,(H,13,14,15)/b22-12?,27-17+;;;7-5?,12-6+
• InChIKey: MDWJCBHFGMEHDQ-IUHOKPOSSA-N
• XLogP: 10.61
• TPSA: 272.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.50
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167595122) is N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C/N=C(\C)C(=CN)Nc1nccc(-c2ccc(CNC(=O)N3CC(OC(C)(C)C)C3)c(C)c2)n1.C/N=C(\C)C(=CN)Nc1nccc(Cl)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(Br)ccc1CNC(=O)N1CC(OC(C)(C)C)C1.

What is the InChIKey of N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is MDWJCBHFGMEHDQ-IUHOKPOSSA-N. The full InChI is InChI=1S/C25H35N7O2.C16H23BrN2O2.C12H24B2O4.C9H12ClN5/c1-16-11-18(21-9-10-28-23(30-21)31-22(12-26)17(2)27-6)7-8-19(16)13-29-24(33)32-14-20(15-32)34-25(3,4)5;1-11-7-13(17)6-5-12(11)8-18-15(20)19-9-14(10-19)21-16(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(12-2)7(5-11)14-9-13-4-3-8(10)15-9/h7-12,20H,13-15,26H2,1-6H3,(H,29,33)(H,28,30,31);5-7,14H,8-10H2,1-4H3,(H,18,20);1-8H3;3-5H,11H2,1-2H3,(H,13,14,15)/b22-12?,27-17+;;;7-5?,12-6+.

What are the key properties of N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1300.50 g/mol, XLogP of 10.61, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[(1-amino-3-methyliminobut-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[(4-bromo-2-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;2-N-(4-chloropyrimidin-2-yl)-3-methyliminobut-1-ene-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167595122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).