ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C28H28N6O4 — CID 155007681

About ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 155007681) has the molecular formula C28H28N6O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 155007681
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.22
• IUPAC Name: ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
• SMILES: CCOC(=O)C1=CN=C2N1N=C(C=C2N(C)CC3=CC=CC=C3)C4=CN(C5=C4C=CC=N5)C6COC[C@@H]6O
• InChI: InChI=1S/C28H28N6O4/c1-3-38-28(36)23-13-30-27-22(32(2)14-18-8-5-4-6-9-18)12-21(31-34(23)27)20-15-33(24-16-37-17-25(24)35)26-19(20)10-7-11-29-26/h4-13,15,24-25,35H,3,14,16-17H2,1-2H3/t24?,25-/m0/s1
• InChIKey: QFJOAHCZQYEASL-BBMPLOMVSA-N
• XLogP: 2.50
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: 814

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 155007681) is ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)C1=CN=C2N1N=C(C=C2N(C)CC3=CC=CC=C3)C4=CN(C5=C4C=CC=N5)C6COC[C@@H]6O.

What is the InChIKey of ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is QFJOAHCZQYEASL-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-3-38-28(36)23-13-30-27-22(32(2)14-18-8-5-4-6-9-18)12-21(31-34(23)27)20-15-33(24-16-37-17-25(24)35)26-19(20)10-7-11-29-26/h4-13,15,24-25,35H,3,14,16-17H2,1-2H3/t24?,25-/m0/s1.

What are the key properties of ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[benzyl(methyl)amino]-6-[1-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 155007681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).