2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile

C38H46BClN12O4 — CID 159561925

About 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile

2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile (PubChem CID 159561925) has the molecular formula C38H46BClN12O4 and a molecular weight of 781.13 g/mol. Its IUPAC name is 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile
• PubChem CID: 159561925
• Molecular Formula: C38H46BClN12O4
• Molecular Weight: 781.13 g/mol
• Exact Mass: 780.35
• IUPAC Name: 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile
• SMILES: CCOc1ncccc1-c1cc(NCC#N)c2c(C(C)C)nc(C)n2n1.CCOc1ncccc1B(O)O.Cc1nc(C(C)C)c2c(NCC#N)cc(Cl)nn12
• InChI: InChI=1S/C19H22N6O.C12H14ClN5.C7H10BNO3/c1-5-26-19-14(7-6-9-22-19)15-11-16(21-10-8-20)18-17(12(2)3)23-13(4)25(18)24-15;1-7(2)11-12-9(15-5-4-14)6-10(13)17-18(12)8(3)16-11;1-2-12-7-6(8(10)11)4-3-5-9-7/h6-7,9,11-12,21H,5,10H2,1-4H3;6-7,15H,5H2,1-3H3;3-5,10-11H,2H2,1H3
• InChIKey: MGSPZXZMPMVTFW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 216.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.13
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile?

The IUPAC name of 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile (CID 159561925) is 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile.

What is the SMILES notation for 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile?

The canonical SMILES for 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile is CCOc1ncccc1-c1cc(NCC#N)c2c(C(C)C)nc(C)n2n1.CCOc1ncccc1B(O)O.Cc1nc(C(C)C)c2c(NCC#N)cc(Cl)nn12.

What is the InChIKey of 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile?

The InChIKey is MGSPZXZMPMVTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O.C12H14ClN5.C7H10BNO3/c1-5-26-19-14(7-6-9-22-19)15-11-16(21-10-8-20)18-17(12(2)3)23-13(4)25(18)24-15;1-7(2)11-12-9(15-5-4-14)6-10(13)17-18(12)8(3)16-11;1-2-12-7-6(8(10)11)4-3-5-9-7/h6-7,9,11-12,21H,5,10H2,1-4H3;6-7,15H,5H2,1-3H3;3-5,10-11H,2H2,1H3.

What are the key properties of 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile?

2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile has a molecular weight of 781.13 g/mol, XLogP of 5.47, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl)amino]acetonitrile;(2-ethoxy-3-pyridinyl)boronic acid;2-[[2-(2-ethoxy-3-pyridinyl)-7-methyl-5-propan-2-ylimidazo[1,5-b]pyridazin-4-yl]amino]acetonitrile is sourced from PubChem (CID 159561925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).