5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one

C28H26BrN5O5S — CID 69160351

About 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one

5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69160351) has the molecular formula C28H26BrN5O5S and a molecular weight of 624.52 g/mol. Its IUPAC name is 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one
• PubChem CID: 69160351
• Molecular Formula: C28H26BrN5O5S
• Molecular Weight: 624.52 g/mol
• Exact Mass: 623.08
• IUPAC Name: 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one
• SMILES: CC(C)(CO)CNc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(Br)cc(-c4cnco4)c3)c3cccnc3c2=O)c1
• InChI: InChI=1S/C28H26BrN5O5S/c1-28(2,15-35)14-32-20-6-7-24(40(3,37)38)22(12-20)34-27(36)26-21(5-4-8-31-26)25(33-34)18-9-17(10-19(29)11-18)23-13-30-16-39-23/h4-13,16,32,35H,14-15H2,1-3H3
• InChIKey: HRAHDNHYQOVULE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one?

The IUPAC name of 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one (CID 69160351) is 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one.

What is the SMILES notation for 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one?

The canonical SMILES for 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one is CC(C)(CO)CNc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(Br)cc(-c4cnco4)c3)c3cccnc3c2=O)c1.

What is the InChIKey of 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one?

The InChIKey is HRAHDNHYQOVULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O5S/c1-28(2,15-35)14-32-20-6-7-24(40(3,37)38)22(12-20)34-27(36)26-21(5-4-8-31-26)25(33-34)18-9-17(10-19(29)11-18)23-13-30-16-39-23/h4-13,16,32,35H,14-15H2,1-3H3.

What are the key properties of 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one?

5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 624.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69160351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).