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

C23H32Cl2N8O — CID 25118577

IUPACN-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H32Cl2N8O/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-18-5-3-4-15(12-18)20(34)27-14-16-6-7-17(24)13-19(16)25/h6-7,13,15,18H,3-5,8-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31)
InChIKeyAWLYRUNPGNZBGA-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.26
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25118577) has the molecular formula C23H32Cl2N8O and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25118577
Molecular FormulaC23H32Cl2N8O
Molecular Weight507.47 g/mol
Exact Mass506.21
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H32Cl2N8O/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-18-5-3-4-15(12-18)20(34)27-14-16-6-7-17(24)13-19(16)25/h6-7,13,15,18H,3-5,8-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31)
InChIKeyAWLYRUNPGNZBGA-UHFFFAOYSA-N
XLogP3.26
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118224
N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118575
N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 67331939
N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 67332311
N-[(2-chlorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118222
N-[(2-chlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25118574
cis-N-[(2,4-dichlorophenyl)methyl]-4-{methyl[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino}cyclohexanecarboxamide
CID 25118578
N-[(2,4-dichlorophenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25260656
N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25260809
N-[(2,4-dichlorophenyl)methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25260812
N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 25261124
N-[(2,4-dichlorophenyl)methyl]-1-[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]-4-piperidinecarboxamide
CID 25262079

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-[[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]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25118577) is N-[(2,4-dichlorophenyl)methyl]-3-[[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]-3-[[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]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCCC(C(=O)NCc3ccc(Cl)cc3Cl)C2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is AWLYRUNPGNZBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N8O/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-18-5-3-4-15(12-18)20(34)27-14-16-6-7-17(24)13-19(16)25/h6-7,13,15,18H,3-5,8-12,14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-3-[[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]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).