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

C27H23F3N8O — CID 168510617

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 168510617) has the molecular formula C27H23F3N8O and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 168510617
• Molecular Formula: C27H23F3N8O
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.19
• IUPAC Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2cnn(CC34C5C6C3C3C4C5C63c3nc(C(F)(F)F)cn3C)c2n1
• InChI: InChI=1S/C27H23F3N8O/c1-37-7-12(27(28,29)30)35-24(37)26-17-14-18(26)16-19(26)15(17)25(14,16)8-38-22-11(6-34-38)5-31-21(36-22)13-20(10-3-4-10)32-9-33-23(13)39-2/h5-7,9-10,14-19H,3-4,8H2,1-2H3
• InChIKey: BNEUCBYECWITRJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine (CID 168510617) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine.

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

The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(CC34C5C6C3C3C4C5C63c3nc(C(F)(F)F)cn3C)c2n1.

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

The InChIKey is BNEUCBYECWITRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O/c1-37-7-12(27(28,29)30)35-24(37)26-17-14-18(26)16-19(26)15(17)25(14,16)8-38-22-11(6-34-38)5-31-21(36-22)13-20(10-3-4-10)32-9-33-23(13)39-2/h5-7,9-10,14-19H,3-4,8H2,1-2H3.

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 532.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cuban-1-yl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 168510617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).