4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one

C57H80BClN12O6 — CID 158132430

About 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one

4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one (PubChem CID 158132430) has the molecular formula C57H80BClN12O6 and a molecular weight of 1075.61 g/mol. Its IUPAC name is 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
• PubChem CID: 158132430
• Molecular Formula: C57H80BClN12O6
• Molecular Weight: 1075.61 g/mol
• Exact Mass: 1074.61
• IUPAC Name: 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
• SMILES: C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C25H32N6O2.C23H36BNO4.C8H8ClN5.CH4/c1-17-12-19(22-10-11-26-24(29-22)28-20-13-27-30(5)14-20)7-6-18(17)8-9-23(32)31-15-21(16-31)33-25(2,3)4;1-16-13-18(24-28-22(5,6)23(7,8)29-24)11-9-17(16)10-12-20(26)25-14-19(15-25)27-21(2,3)4;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;/h6-7,10-14,21H,8-9,15-16H2,1-5H3,(H,26,28,29);9,11,13,19H,10,12,14-15H2,1-8H3;2-5H,1H3,(H,10,12,13);1H4
• InChIKey: FSYFTAJXAIVCME-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 188.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.61
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?

The IUPAC name of 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one (CID 158132430) is 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one.

What is the SMILES notation for 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?

The canonical SMILES for 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one is C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?

The InChIKey is FSYFTAJXAIVCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2.C23H36BNO4.C8H8ClN5.CH4/c1-17-12-19(22-10-11-26-24(29-22)28-20-13-27-30(5)14-20)7-6-18(17)8-9-23(32)31-15-21(16-31)33-25(2,3)4;1-16-13-18(24-28-22(5,6)23(7,8)29-24)11-9-17(16)10-12-20(26)25-14-19(15-25)27-21(2,3)4;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;/h6-7,10-14,21H,8-9,15-16H2,1-5H3,(H,26,28,29);9,11,13,19H,10,12,14-15H2,1-8H3;2-5H,1H3,(H,10,12,13);1H4.

What are the key properties of 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?

4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one has a molecular weight of 1075.61 g/mol, XLogP of 9.38, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 158132430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).