2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane

C27H36ClN7OSi — CID 161161860

About 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane

2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 161161860) has the molecular formula C27H36ClN7OSi and a molecular weight of 538.17 g/mol. Its IUPAC name is 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 161161860
• Molecular Formula: C27H36ClN7OSi
• Molecular Weight: 538.17 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC1C[C@H]2CC[C@@H](C1)N2c1nc2n[nH]c(-c3ccc4nn(C)cc4c3Cl)c2nc1COCC[Si](C)(C)C
• InChI: InChI=1S/C27H36ClN7OSi/c1-16-12-17-6-7-18(13-16)35(17)27-22(15-36-10-11-37(3,4)5)29-25-24(31-32-26(25)30-27)19-8-9-21-20(23(19)28)14-34(2)33-21/h8-9,14,16-18H,6-7,10-13,15H2,1-5H3,(H,30,31,32)/t16?,17-,18+
• InChIKey: OPIOXGXCHJSPHC-AYHJJNSGSA-N
• XLogP: 6.18
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.17
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane (CID 161161860) is 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane is CC1C[C@H]2CC[C@@H](C1)N2c1nc2n[nH]c(-c3ccc4nn(C)cc4c3Cl)c2nc1COCC[Si](C)(C)C.

What is the InChIKey of 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is OPIOXGXCHJSPHC-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H36ClN7OSi/c1-16-12-17-6-7-18(13-16)35(17)27-22(15-36-10-11-37(3,4)5)29-25-24(31-32-26(25)30-27)19-8-9-21-20(23(19)28)14-34(2)33-21/h8-9,14,16-18H,6-7,10-13,15H2,1-5H3,(H,30,31,32)/t16?,17-,18+.

What are the key properties of 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 538.17 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chloro-2-methylindazol-5-yl)-6-[(1R,5S)-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 161161860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).