3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione

C34H35BrN6O4 — CID 170978255

About 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione

3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione (PubChem CID 170978255) has the molecular formula C34H35BrN6O4 and a molecular weight of 671.60 g/mol. Its IUPAC name is 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170978255
• Molecular Formula: C34H35BrN6O4
• Molecular Weight: 671.60 g/mol
• Exact Mass: 670.19
• IUPAC Name: 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CC(C#Cc4ccc(C5CCC(=O)NC5=O)cc4)C3)cc2)C1
• InChI: InChI=1S/C34H35BrN6O4/c1-39-19-26(15-27(20-39)37-29-16-36-40(2)34(45)31(29)35)23-9-11-25(12-10-23)33(44)41-17-22(18-41)4-3-21-5-7-24(8-6-21)28-13-14-30(42)38-32(28)43/h5-12,16,22,26-28,37H,13-15,17-20H2,1-2H3,(H,38,42,43)
• InChIKey: DVDGBNUBLCXXQP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione (CID 170978255) is 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CC(C#Cc4ccc(C5CCC(=O)NC5=O)cc4)C3)cc2)C1.

What is the InChIKey of 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione?

The InChIKey is DVDGBNUBLCXXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN6O4/c1-39-19-26(15-27(20-39)37-29-16-36-40(2)34(45)31(29)35)23-9-11-25(12-10-23)33(44)41-17-22(18-41)4-3-21-5-7-24(8-6-21)28-13-14-30(42)38-32(28)43/h5-12,16,22,26-28,37H,13-15,17-20H2,1-2H3,(H,38,42,43).

What are the key properties of 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione?

3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione has a molecular weight of 671.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).