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

C27H24BrF3N8O2 — CID 150985492

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

1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine (PubChem CID 150985492) has the molecular formula C27H24BrF3N8O2 and a molecular weight of 629.44 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)-3-methoxypyrazolo[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)-3-methoxypyrazolo[3,4-d]pyrimidine
• PubChem CID: 150985492
• Molecular Formula: C27H24BrF3N8O2
• Molecular Weight: 629.44 g/mol
• Exact Mass: 628.12
• IUPAC Name: 1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine
• SMILES: CCn1c(-c2ccc(Cn3nc(OC)c4cnc(-c5c(OC)ncnc5C5CC5)nc43)cc2)nc(C(F)(F)F)c1Br
• InChI: InChI=1S/C27H24BrF3N8O2/c1-4-38-21(28)20(27(29,30)31)35-23(38)16-7-5-14(6-8-16)12-39-24-17(25(37-39)40-2)11-32-22(36-24)18-19(15-9-10-15)33-13-34-26(18)41-3/h5-8,11,13,15H,4,9-10,12H2,1-3H3
• InChIKey: LQZLSDDLURXUJR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.44
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-3-methoxypyrazolo[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)-3-methoxypyrazolo[3,4-d]pyrimidine (CID 150985492) is 1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[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)-3-methoxypyrazolo[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)-3-methoxypyrazolo[3,4-d]pyrimidine is CCn1c(-c2ccc(Cn3nc(OC)c4cnc(-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)-3-methoxypyrazolo[3,4-d]pyrimidine?

The InChIKey is LQZLSDDLURXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3N8O2/c1-4-38-21(28)20(27(29,30)31)35-23(38)16-7-5-14(6-8-16)12-39-24-17(25(37-39)40-2)11-32-22(36-24)18-19(15-9-10-15)33-13-34-26(18)41-3/h5-8,11,13,15H,4,9-10,12H2,1-3H3.

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)-3-methoxypyrazolo[3,4-d]pyrimidine?

1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxypyrazolo[3,4-d]pyrimidine has a molecular weight of 629.44 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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)-3-methoxypyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).