N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide

C22H31Cl2N9O — CID 25262379

About N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide

N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide (PubChem CID 25262379) has the molecular formula C22H31Cl2N9O and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide
• PubChem CID: 25262379
• Molecular Formula: C22H31Cl2N9O
• Molecular Weight: 508.46 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide
• SMILES: CNc1nc(N2CCN(C)CC2)nc(N2CCN(CC(=O)NCc3ccc(Cl)cc3Cl)CC2)n1
• InChI: InChI=1S/C22H31Cl2N9O/c1-25-20-27-21(32-9-5-30(2)6-10-32)29-22(28-20)33-11-7-31(8-12-33)15-19(34)26-14-16-3-4-17(23)13-18(16)24/h3-4,13H,5-12,14-15H2,1-2H3,(H,26,34)(H,25,27,28,29)
• InChIKey: BIJNFCRKDVWICA-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 92.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide (CID 25262379) is N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide is CNc1nc(N2CCN(C)CC2)nc(N2CCN(CC(=O)NCc3ccc(Cl)cc3Cl)CC2)n1.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide?

The InChIKey is BIJNFCRKDVWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N9O/c1-25-20-27-21(32-9-5-30(2)6-10-32)29-22(28-20)33-11-7-31(8-12-33)15-19(34)26-14-16-3-4-17(23)13-18(16)24/h3-4,13H,5-12,14-15H2,1-2H3,(H,26,34)(H,25,27,28,29).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide?

N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide has a molecular weight of 508.46 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-2-[4-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25262379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).