3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H49N11O5 — CID 176629397

About 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176629397) has the molecular formula C47H49N11O5 and a molecular weight of 847.98 g/mol. Its IUPAC name is 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176629397
• Molecular Formula: C47H49N11O5
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.39
• IUPAC Name: 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CNc1cc(Nc2cccc(-c3ccc(CN4CCN(c5ccc(-c6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)CC4)cn3)c2OC)nn2c(C3CCOC3)cnc12
• InChI: InChI=1S/C47H49N11O5/c1-48-37-24-42(53-58-41(26-50-45(37)58)32-17-22-63-28-32)51-36-6-4-5-34(44(36)62-3)35-13-7-29(25-49-35)27-55-18-20-56(21-19-55)33-11-8-30(9-12-33)31-10-14-38-40(23-31)54(2)47(61)57(38)39-15-16-43(59)52-46(39)60/h4-14,23-26,32,39,48H,15-22,27-28H2,1-3H3,(H,51,53)(H,52,59,60)
• InChIKey: UBZPAVASPNMVQN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 165.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176629397) is 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNc1cc(Nc2cccc(-c3ccc(CN4CCN(c5ccc(-c6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)cc5)CC4)cn3)c2OC)nn2c(C3CCOC3)cnc12.

What is the InChIKey of 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is UBZPAVASPNMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N11O5/c1-48-37-24-42(53-58-41(26-50-45(37)58)32-17-22-63-28-32)51-36-6-4-5-34(44(36)62-3)35-13-7-29(25-49-35)27-55-18-20-56(21-19-55)33-11-8-30(9-12-33)31-10-14-38-40(23-31)54(2)47(61)57(38)39-15-16-43(59)52-46(39)60/h4-14,23-26,32,39,48H,15-22,27-28H2,1-3H3,(H,51,53)(H,52,59,60).

What are the key properties of 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 847.98 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[[6-[2-methoxy-3-[[8-(methylamino)-3-(oxolan-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-3-pyridinyl]methyl]piperazin-1-yl]phenyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176629397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).