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

C29H29F3N8O2 — CID 150332558

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

6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150332558) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 150332558
• Molecular Formula: C29H29F3N8O2
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• SMILES: CCOc1ncnc(C2CC2)c1-c1ncc2c(OCC)nn(Cc3ccc(-c4nc(C(F)(F)F)cn4CC)cc3)c2n1
• InChI: InChI=1S/C29H29F3N8O2/c1-4-39-15-21(29(30,31)32)36-25(39)19-9-7-17(8-10-19)14-40-26-20(27(38-40)41-5-2)13-33-24(37-26)22-23(18-11-12-18)34-16-35-28(22)42-6-3/h7-10,13,15-16,18H,4-6,11-12,14H2,1-3H3
• InChIKey: GPZFXLKQXSIFRG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 150332558) is 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-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-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is CCOc1ncnc(C2CC2)c1-c1ncc2c(OCC)nn(Cc3ccc(-c4nc(C(F)(F)F)cn4CC)cc3)c2n1.

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

The InChIKey is GPZFXLKQXSIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-4-39-15-21(29(30,31)32)36-25(39)19-9-7-17(8-10-19)14-40-26-20(27(38-40)41-5-2)13-33-24(37-26)22-23(18-11-12-18)34-16-35-28(22)42-6-3/h7-10,13,15-16,18H,4-6,11-12,14H2,1-3H3.

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

6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 578.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropyl-6-ethoxypyrimidin-5-yl)-3-ethoxy-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150332558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).