azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)

C63H75BrF6N18O2Pd — CID 158251045

About azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)

azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+) (PubChem CID 158251045) has the molecular formula C63H75BrF6N18O2Pd and a molecular weight of 1416.73 g/mol. Its IUPAC name is azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+).

Molecular Properties

• Compound Name: azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)
• PubChem CID: 158251045
• Molecular Formula: C63H75BrF6N18O2Pd
• Molecular Weight: 1416.73 g/mol
• Exact Mass: 1414.44
• IUPAC Name: azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)
• SMILES: C.C.C.C1CNC1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(Br)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(N3CCC3)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.[CH3-].[CH3-].[Pd+2]
• InChI: InChI=1S/C29H28F3N9O.C26H22BrF3N8O.C3H7N.3CH4.2CH3.Pd/c1-3-39-15-21(29(30,31)32)36-25(39)19-7-5-17(6-8-19)14-41-26-20(27(38-41)40-11-4-12-40)13-33-24(37-26)22-23(18-9-10-18)34-16-35-28(22)42-2;1-3-37-12-18(26(28,29)30)34-23(37)16-6-4-14(5-7-16)11-38-24-17(21(27)36-38)10-31-22(35-24)19-20(15-8-9-15)32-13-33-25(19)39-2;1-2-4-3-1;;;;;;/h5-8,13,15-16,18H,3-4,9-12,14H2,1-2H3;4-7,10,12-13,15H,3,8-9,11H2,1-2H3;4H,1-3H2;3*1H4;2*1H3;/q;;;;;;2*-1;+2
• InChIKey: GGSHZKFCTLZNBN-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 208.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.73
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)?

The IUPAC name of azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+) (CID 158251045) is azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+).

What is the SMILES notation for azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)?

The canonical SMILES for azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+) is C.C.C.C1CNC1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(Br)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(N3CCC3)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.[CH3-].[CH3-].[Pd+2].

What is the InChIKey of azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)?

The InChIKey is GGSHZKFCTLZNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O.C26H22BrF3N8O.C3H7N.3CH4.2CH3.Pd/c1-3-39-15-21(29(30,31)32)36-25(39)19-7-5-17(6-8-19)14-41-26-20(27(38-41)40-11-4-12-40)13-33-24(37-26)22-23(18-9-10-18)34-16-35-28(22)42-2;1-3-37-12-18(26(28,29)30)34-23(37)16-6-4-14(5-7-16)11-38-24-17(21(27)36-38)10-31-22(35-24)19-20(15-8-9-15)32-13-33-25(19)39-2;1-2-4-3-1;;;;;;/h5-8,13,15-16,18H,3-4,9-12,14H2,1-2H3;4-7,10,12-13,15H,3,8-9,11H2,1-2H3;4H,1-3H2;3*1H4;2*1H3;/q;;;;;;2*-1;+2.

What are the key properties of azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+)?

azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+) has a molecular weight of 1416.73 g/mol, XLogP of 14.00, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;3-(azetidin-1-yl)-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;carbanide;methane;palladium(2+) is sourced from PubChem (CID 158251045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).