N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

C23H32Cl2N8O — CID 59242506

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

N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 59242506) has the molecular formula C23H32Cl2N8O and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 59242506
• Molecular Formula: C23H32Cl2N8O
• Molecular Weight: 507.47 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CNc1nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C23H32Cl2N8O/c1-26-21-29-22(31-23(30-21)33-11-9-32(2)10-12-33)28-18-7-4-15(5-8-18)20(34)27-14-16-3-6-17(24)13-19(16)25/h3,6,13,15,18H,4-5,7-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31)
• InChIKey: HIGZLHWJNVJVGK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 59242506) is N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)nc(N2CCN(C)CC2)n1.

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

The InChIKey is HIGZLHWJNVJVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N8O/c1-26-21-29-22(31-23(30-21)33-11-9-32(2)10-12-33)28-18-7-4-15(5-8-18)20(34)27-14-16-3-6-17(24)13-19(16)25/h3,6,13,15,18H,4-5,7-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31).

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

N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 59242506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).