3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H49N11O4 — CID 166545960

About 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166545960) has the molecular formula C44H49N11O4 and a molecular weight of 795.95 g/mol. Its IUPAC name is 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166545960
• Molecular Formula: C44H49N11O4
• Molecular Weight: 795.95 g/mol
• Exact Mass: 795.40
• IUPAC Name: 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(C4CCN(C(=O)C5CCN(c6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)cc3)ncc12
• InChI: InChI=1S/C44H49N11O4/c1-26-6-5-7-27(2)38(26)48-39-33-25-45-43(49-40(33)52(4)50-39)46-31-10-8-28(9-11-31)29-16-22-54(23-17-29)42(58)30-18-20-53(21-19-30)32-12-13-34-36(24-32)51(3)44(59)55(34)35-14-15-37(56)47-41(35)57/h5-13,24-25,29-30,35H,14-23H2,1-4H3,(H,48,50)(H,45,46,49)(H,47,56,57)
• InChIKey: CWYRZUINDCQCNN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 164.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166545960) is 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(C4CCN(C(=O)C5CCN(c6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)cc3)ncc12.

What is the InChIKey of 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is CWYRZUINDCQCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N11O4/c1-26-6-5-7-27(2)38(26)48-39-33-25-45-43(49-40(33)52(4)50-39)46-31-10-8-28(9-11-31)29-16-22-54(23-17-29)42(58)30-18-20-53(21-19-30)32-12-13-34-36(24-32)51(3)44(59)55(34)35-14-15-37(56)47-41(35)57/h5-13,24-25,29-30,35H,14-23H2,1-4H3,(H,48,50)(H,45,46,49)(H,47,56,57).

What are the key properties of 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 795.95 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166545960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).