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

C26H22BrF3N8O — CID 147978650

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

1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 147978650) has the molecular formula C26H22BrF3N8O and a molecular weight of 599.42 g/mol. Its IUPAC name is 1-[[4-[5-bromo-1-ethyl-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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
• PubChem CID: 147978650
• Molecular Formula: C26H22BrF3N8O
• Molecular Weight: 599.42 g/mol
• Exact Mass: 598.11
• IUPAC Name: 1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
• SMILES: CCn1c(-c2ccc(Cn3ncc4cnc(-c5c(OC)ncnc5C5CC5)nc43)cc2)nc(C(F)(F)F)c1Br
• InChI: InChI=1S/C26H22BrF3N8O/c1-3-37-21(27)20(26(28,29)30)35-23(37)16-6-4-14(5-7-16)12-38-24-17(11-34-38)10-31-22(36-24)18-19(15-8-9-15)32-13-33-25(18)39-2/h4-7,10-11,13,15H,3,8-9,12H2,1-2H3
• InChIKey: ISUDHKYFCIBFMI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.42
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-bromo-1-ethyl-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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (CID 147978650) is 1-[[4-[5-bromo-1-ethyl-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-ethyl-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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is CCn1c(-c2ccc(Cn3ncc4cnc(-c5c(OC)ncnc5C5CC5)nc43)cc2)nc(C(F)(F)F)c1Br.

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

The InChIKey is ISUDHKYFCIBFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N8O/c1-3-37-21(27)20(26(28,29)30)35-23(37)16-6-4-14(5-7-16)12-38-24-17(11-34-38)10-31-22(36-24)18-19(15-8-9-15)32-13-33-25(18)39-2/h4-7,10-11,13,15H,3,8-9,12H2,1-2H3.

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

1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 599.42 g/mol, XLogP of 5.88, 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-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147978650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).