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

C28H25F3N8O — CID 150524597

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

1-[[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 150524597) has the molecular formula C28H25F3N8O and a molecular weight of 546.56 g/mol. Its IUPAC name is 1-[[4-[1-cyclobutyl-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-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
• PubChem CID: 150524597
• Molecular Formula: C28H25F3N8O
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[[4-[1-cyclobutyl-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)cn4C4CCC4)cc3)c2n1
• InChI: InChI=1S/C28H25F3N8O/c1-40-27-22(23(17-9-10-17)33-15-34-27)24-32-11-19-12-35-39(26(19)37-24)13-16-5-7-18(8-6-16)25-36-21(28(29,30)31)14-38(25)20-3-2-4-20/h5-8,11-12,14-15,17,20H,2-4,9-10,13H2,1H3
• InChIKey: ICNQWTQOTOSFKR-UHFFFAOYSA-N
• XLogP: 5.82
• 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	546.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-cyclobutyl-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-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine (CID 150524597) is 1-[[4-[1-cyclobutyl-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-[1-cyclobutyl-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-[1-cyclobutyl-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)cn4C4CCC4)cc3)c2n1.

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

The InChIKey is ICNQWTQOTOSFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O/c1-40-27-22(23(17-9-10-17)33-15-34-27)24-32-11-19-12-35-39(26(19)37-24)13-16-5-7-18(8-6-16)25-36-21(28(29,30)31)14-38(25)20-3-2-4-20/h5-8,11-12,14-15,17,20H,2-4,9-10,13H2,1H3.

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

1-[[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 546.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1-cyclobutyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150524597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).