2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C54H52F6N16O3Si — CID 157076976

About 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 157076976) has the molecular formula C54H52F6N16O3Si and a molecular weight of 1115.19 g/mol. Its IUPAC name is 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 157076976
• Molecular Formula: C54H52F6N16O3Si
• Molecular Weight: 1115.19 g/mol
• Exact Mass: 1114.41
• IUPAC Name: 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)cc3)c2n1
• InChI: InChI=1S/C30H33F3N8O2Si.C24H19F3N8O/c1-42-29-24(25(20-9-10-20)35-17-36-29)26-34-13-22-14-37-41(28(22)39-26)15-19-5-7-21(8-6-19)27-38-23(30(31,32)33)16-40(27)18-43-11-12-44(2,3)4;1-36-23-18(19(14-6-7-14)30-12-31-23)21-28-8-16-9-32-35(22(16)34-21)11-13-2-4-15(5-3-13)20-29-10-17(33-20)24(25,26)27/h5-8,13-14,16-17,20H,9-12,15,18H2,1-4H3;2-5,8-10,12,14H,6-7,11H2,1H3,(H,29,33)
• InChIKey: ADBVIWWKLOLLTB-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 212.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.19
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 157076976) is 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

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

The canonical SMILES for 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)cc3)c2n1.COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4ncc(C(F)(F)F)[nH]4)cc3)c2n1.

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

The InChIKey is ADBVIWWKLOLLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2Si.C24H19F3N8O/c1-42-29-24(25(20-9-10-20)35-17-36-29)26-34-13-22-14-37-41(28(22)39-26)15-19-5-7-21(8-6-19)27-38-23(30(31,32)33)16-40(27)18-43-11-12-44(2,3)4;1-36-23-18(19(14-6-7-14)30-12-31-23)21-28-8-16-9-32-35(22(16)34-21)11-13-2-4-15(5-3-13)20-29-10-17(33-20)24(25,26)27/h5-8,13-14,16-17,20H,9-12,15,18H2,1-4H3;2-5,8-10,12,14H,6-7,11H2,1H3,(H,29,33).

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

2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 1115.19 g/mol, XLogP of 11.04, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 157076976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).