1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine

C27H24BrF3N8O — CID 147887721

About 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine

1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 147887721) has the molecular formula C27H24BrF3N8O and a molecular weight of 613.44 g/mol. Its IUPAC name is 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
• PubChem CID: 147887721
• Molecular Formula: C27H24BrF3N8O
• Molecular Weight: 613.44 g/mol
• Exact Mass: 612.12
• IUPAC Name: 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c(Br)n4C(C)C)cc3)c2n1
• InChI: InChI=1S/C27H24BrF3N8O/c1-14(2)39-22(28)21(27(29,30)31)36-25(39)17-6-4-15(5-7-17)12-38-24-18(11-35-38)10-32-23(37-24)19-20(16-8-9-16)33-13-34-26(19)40-3/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3
• InChIKey: IBQWRUMCUSDSSZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.44
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?

The IUPAC name of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (CID 147887721) is 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine.

What is the SMILES notation for 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)c(Br)n4C(C)C)cc3)c2n1.

What is the InChIKey of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?

The InChIKey is IBQWRUMCUSDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3N8O/c1-14(2)39-22(28)21(27(29,30)31)36-25(39)17-6-4-15(5-7-17)12-38-24-18(11-35-38)10-32-23(37-24)19-20(16-8-9-16)33-13-34-26(19)40-3/h4-7,10-11,13-14,16H,8-9,12H2,1-3H3.

What are the key properties of 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine?

1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 613.44 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-bromo-1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147887721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).