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

C24H34Cl2N8O — CID 25118578

IUPACN-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C24H34Cl2N8O/c1-27-22-29-23(31-24(30-22)34-12-10-32(2)11-13-34)33(3)19-8-5-16(6-9-19)21(35)28-15-17-4-7-18(25)14-20(17)26/h4,7,14,16,19H,5-6,8-13,15H2,1-3H3,(H,28,35)(H,27,29,30,31)
InChIKeyYGFPDIYEVCVWOE-UHFFFAOYSA-N
MW521.50 g/mol
LogP3.28
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25118578) has the molecular formula C24H34Cl2N8O and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[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]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25118578
Molecular FormulaC24H34Cl2N8O
Molecular Weight521.50 g/mol
Exact Mass520.22
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1
InChIInChI=1S/C24H34Cl2N8O/c1-27-22-29-23(31-24(30-22)34-12-10-32(2)11-13-34)33(3)19-8-5-16(6-9-19)21(35)28-15-17-4-7-18(25)14-20(17)26/h4,7,14,16,19H,5-6,8-13,15H2,1-3H3,(H,28,35)(H,27,29,30,31)
InChIKeyYGFPDIYEVCVWOE-UHFFFAOYSA-N
XLogP3.28
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[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-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25118578) is N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[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-[methyl-[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-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(N2CCN(C)CC2)nc(N(C)C2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)n1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is YGFPDIYEVCVWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N8O/c1-27-22-29-23(31-24(30-22)34-12-10-32(2)11-13-34)33(3)19-8-5-16(6-9-19)21(35)28-15-17-4-7-18(25)14-20(17)26/h4,7,14,16,19H,5-6,8-13,15H2,1-3H3,(H,28,35)(H,27,29,30,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).