N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide

C31H38N4O4Si — CID 123927406

About N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide

N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide (PubChem CID 123927406) has the molecular formula C31H38N4O4Si and a molecular weight of 558.76 g/mol. Its IUPAC name is N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide
• PubChem CID: 123927406
• Molecular Formula: C31H38N4O4Si
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.27
• IUPAC Name: N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2ccc(C)c(-c3ccc4c(C5(O[Si](C)(C)C(C)(C)C)CC5)[nH]nc4n3)c2)c1
• InChI: InChI=1S/C31H38N4O4Si/c1-19-9-10-21(32-29(36)20-15-22(37-5)18-23(16-20)38-6)17-25(19)26-12-11-24-27(34-35-28(24)33-26)31(13-14-31)39-40(7,8)30(2,3)4/h9-12,15-18H,13-14H2,1-8H3,(H,32,36)(H,33,34,35)
• InChIKey: CIXFFAQXCKBZEB-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide (CID 123927406) is N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccc(C)c(-c3ccc4c(C5(O[Si](C)(C)C(C)(C)C)CC5)[nH]nc4n3)c2)c1.

What is the InChIKey of N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide?

The InChIKey is CIXFFAQXCKBZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4Si/c1-19-9-10-21(32-29(36)20-15-22(37-5)18-23(16-20)38-6)17-25(19)26-12-11-24-27(34-35-28(24)33-26)31(13-14-31)39-40(7,8)30(2,3)4/h9-12,15-18H,13-14H2,1-8H3,(H,32,36)(H,33,34,35).

What are the key properties of N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide?

N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide has a molecular weight of 558.76 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 123927406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).