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

C23H34Cl2N8O — CID 67330810

IUPACN-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccccc3Cl)C2)nc(N2CCN(C)CC2)n1.Cl
InChIInChI=1S/C23H33ClN8O.ClH/c1-25-21-28-22(30-23(29-21)32-12-10-31(2)11-13-32)27-18-8-5-7-16(14-18)20(33)26-15-17-6-3-4-9-19(17)24;/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30);1H
InChIKeyYUFBEGRFDWFMSL-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.03
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 67330810) has the molecular formula C23H34Cl2N8O and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride
PubChem CID67330810
Molecular FormulaC23H34Cl2N8O
Molecular Weight509.49 g/mol
Exact Mass508.22
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccccc3Cl)C2)nc(N2CCN(C)CC2)n1.Cl
InChIInChI=1S/C23H33ClN8O.ClH/c1-25-21-28-22(30-23(29-21)32-12-10-31(2)11-13-32)27-18-8-5-7-16(14-18)20(33)26-15-17-6-3-4-9-19(17)24;/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30);1H
InChIKeyYUFBEGRFDWFMSL-UHFFFAOYSA-N
XLogP3.03
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride (CID 67330810) is N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride is CNc1nc(NC2CCCC(C(=O)NCc3ccccc3Cl)C2)nc(N2CCN(C)CC2)n1.Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is YUFBEGRFDWFMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN8O.ClH/c1-25-21-28-22(30-23(29-21)32-12-10-31(2)11-13-32)27-18-8-5-7-16(14-18)20(33)26-15-17-6-3-4-9-19(17)24;/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30);1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride?
N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 509.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 67330810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).