2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile

C31H29N7O2 — CID 146522925

About 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 146522925) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile
• PubChem CID: 146522925
• Molecular Formula: C31H29N7O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile
• SMILES: Cc1ccc2c(Nc3cc(CN4CCOCC4)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C31H29N7O2/c1-21-6-8-27-29(26(21)9-7-25-18-33-28-5-4-10-34-38(25)28)40-36-30(27)35-24-16-22(19-37-11-13-39-14-12-37)15-23(17-24)31(2,3)20-32/h4-6,8,10,15-18H,11-14,19H2,1-3H3,(H,35,36)
• InChIKey: YCYRQNFXOWWSBM-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 104.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile (CID 146522925) is 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile is Cc1ccc2c(Nc3cc(CN4CCOCC4)cc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile?

The InChIKey is YCYRQNFXOWWSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-21-6-8-27-29(26(21)9-7-25-18-33-28-5-4-10-34-38(25)28)40-36-30(27)35-24-16-22(19-37-11-13-39-14-12-37)15-23(17-24)31(2,3)20-32/h4-6,8,10,15-18H,11-14,19H2,1-3H3,(H,35,36).

What are the key properties of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile?

2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 531.62 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 146522925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).