(3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine

C23H28IN9O2 — CID 170219329

About (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine

(3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine (PubChem CID 170219329) has the molecular formula C23H28IN9O2 and a molecular weight of 589.44 g/mol. Its IUPAC name is (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
• PubChem CID: 170219329
• Molecular Formula: C23H28IN9O2
• Molecular Weight: 589.44 g/mol
• Exact Mass: 589.14
• IUPAC Name: (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
• SMILES: Cc1cc(-c2nc(I)c3c(-c4cnnn4C)cc(N4CCOC[C@H]4C)nn23)n(C2CCCCO2)n1
• InChI: InChI=1S/C23H28IN9O2/c1-14-10-17(32(27-14)20-6-4-5-8-35-20)23-26-22(24)21-16(18-12-25-29-30(18)3)11-19(28-33(21)23)31-7-9-34-13-15(31)2/h10-12,15,20H,4-9,13H2,1-3H3/t15-,20?/m1/s1
• InChIKey: WGUAYNGNQHPBFA-IWPPFLRJSA-N
• XLogP: 3.23
• TPSA: 100.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?

The IUPAC name of (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine (CID 170219329) is (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine.

What is the SMILES notation for (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?

The canonical SMILES for (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine is Cc1cc(-c2nc(I)c3c(-c4cnnn4C)cc(N4CCOC[C@H]4C)nn23)n(C2CCCCO2)n1.

What is the InChIKey of (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?

The InChIKey is WGUAYNGNQHPBFA-IWPPFLRJSA-N. The full InChI is InChI=1S/C23H28IN9O2/c1-14-10-17(32(27-14)20-6-4-5-8-35-20)23-26-22(24)21-16(18-12-25-29-30(18)3)11-19(28-33(21)23)31-7-9-34-13-15(31)2/h10-12,15,20H,4-9,13H2,1-3H3/t15-,20?/m1/s1.

What are the key properties of (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?

(3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine has a molecular weight of 589.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-iodo-7-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(3-methyltriazol-4-yl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 170219329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).