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

C27H25F3N8OS — CID 150004074

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine (PubChem CID 150004074) has the molecular formula C27H25F3N8OS and a molecular weight of 566.61 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
• PubChem CID: 150004074
• Molecular Formula: C27H25F3N8OS
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.18
• IUPAC Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine
• SMILES: CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
• InChI: InChI=1S/C27H25F3N8OS/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(26(36-38)40-3)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)39-2/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3
• InChIKey: DBXJKQLJVGCRKC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 96.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine (CID 150004074) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine.

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

The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SC)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.

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

The InChIKey is DBXJKQLJVGCRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8OS/c1-4-37-13-19(27(28,29)30)34-23(37)17-7-5-15(6-8-17)12-38-24-18(26(36-38)40-3)11-31-22(35-24)20-21(16-9-10-16)32-14-33-25(20)39-2/h5-8,11,13-14,16H,4,9-10,12H2,1-3H3.

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine has a molecular weight of 566.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150004074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).