3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C41H49N11O5 — CID 176963223

About 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176963223) has the molecular formula C41H49N11O5 and a molecular weight of 775.92 g/mol. Its IUPAC name is 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176963223
• Molecular Formula: C41H49N11O5
• Molecular Weight: 775.92 g/mol
• Exact Mass: 775.39
• IUPAC Name: 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OC4CC(CN5CCN(c6cc(-c7n[nH]c8cnc(OC9(C)CC9)cc78)ncn6)CC5)C4)CC3)cc21
• InChI: InChI=1S/C41H49N11O5/c1-41(9-10-41)57-37-20-29-31(22-42-37)46-47-38(29)30-21-35(44-24-43-30)51-15-13-49(14-16-51)23-25-17-28(18-25)56-27-7-11-50(12-8-27)26-3-4-32-34(19-26)48(2)40(55)52(32)33-5-6-36(53)45-39(33)54/h3-4,19-22,24-25,27-28,33H,5-18,23H2,1-2H3,(H,46,47)(H,45,53,54)
• InChIKey: OJQVEFYQMSBHQS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 168.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.92
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176963223) is 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OC4CC(CN5CCN(c6cc(-c7n[nH]c8cnc(OC9(C)CC9)cc78)ncn6)CC5)C4)CC3)cc21.

What is the InChIKey of 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OJQVEFYQMSBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N11O5/c1-41(9-10-41)57-37-20-29-31(22-42-37)46-47-38(29)30-21-35(44-24-43-30)51-15-13-49(14-16-51)23-25-17-28(18-25)56-27-7-11-50(12-8-27)26-3-4-32-34(19-26)48(2)40(55)52(32)33-5-6-36(53)45-39(33)54/h3-4,19-22,24-25,27-28,33H,5-18,23H2,1-2H3,(H,46,47)(H,45,53,54).

What are the key properties of 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 775.92 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-5-[4-[3-[[4-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]oxypiperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176963223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).