2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide

C26H36Cl2N6O3 — CID 123549057

About 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide

2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 123549057) has the molecular formula C26H36Cl2N6O3 and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 123549057
• Molecular Formula: C26H36Cl2N6O3
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(N2CCCCC2)n1.O=C(Cl)CCl
• InChI: InChI=1S/C24H34N6O2.C2H2Cl2O/c1-17-16-25-24(28-22(17)30-11-5-4-6-12-30)27-20-8-7-18(15-21(20)32-3)23(31)26-19-9-13-29(2)14-10-19;3-1-2(4)5/h7-8,15-16,19H,4-6,9-14H2,1-3H3,(H,26,31)(H,25,27,28);1H2
• InChIKey: BZSIALPOTCSMGJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide (CID 123549057) is 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(N2CCCCC2)n1.O=C(Cl)CCl.

What is the InChIKey of 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is BZSIALPOTCSMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.C2H2Cl2O/c1-17-16-25-24(28-22(17)30-11-5-4-6-12-30)27-20-8-7-18(15-21(20)32-3)23(31)26-19-9-13-29(2)14-10-19;3-1-2(4)5/h7-8,15-16,19H,4-6,9-14H2,1-3H3,(H,26,31)(H,25,27,28);1H2.

What are the key properties of 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide?

2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 551.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 123549057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).