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

C32H27F3N8O — CID 150492086

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

6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150492086) has the molecular formula C32H27F3N8O and a molecular weight of 596.62 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 150492086
• Molecular Formula: C32H27F3N8O
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.23
• IUPAC Name: 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OCc5ccccc5)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C32H27F3N8O/c1-2-42-17-25(32(33,34)35)40-29(42)23-10-8-20(9-11-23)16-43-30-24(15-39-43)14-36-28(41-30)26-27(22-12-13-22)37-19-38-31(26)44-18-21-6-4-3-5-7-21/h3-11,14-15,17,19,22H,2,12-13,16,18H2,1H3
• InChIKey: HVZXKMKLAJAGBJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 150492086) is 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

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

The canonical SMILES for 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OCc5ccccc5)ncnc4C4CC4)nc32)cc1.

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

The InChIKey is HVZXKMKLAJAGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N8O/c1-2-42-17-25(32(33,34)35)40-29(42)23-10-8-20(9-11-23)16-43-30-24(15-39-43)14-36-28(41-30)26-27(22-12-13-22)37-19-38-31(26)44-18-21-6-4-3-5-7-21/h3-11,14-15,17,19,22H,2,12-13,16,18H2,1H3.

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

6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 596.62 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropyl-6-phenylmethoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150492086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).