4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid

C28H40N6O5 — CID 21263966

IUPAC4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)N(c2cccc(NC(=O)NCCCN3CCN(C4CCCCC4)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C28H40N6O5/c1-19-24(26(35)36)34(25(27(37)38)20(2)30-19)23-11-6-8-21(18-23)31-28(39)29-12-7-13-32-14-16-33(17-15-32)22-9-4-3-5-10-22/h6,8,11,18,22,30H,3-5,7,9-10,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,29,31,39)
InChIKeyYZQLQGWACYRENA-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.19
Rot. Bonds9

About 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid

4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid (PubChem CID 21263966) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
PubChem CID21263966
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Name4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)N(c2cccc(NC(=O)NCCCN3CCN(C4CCCCC4)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C28H40N6O5/c1-19-24(26(35)36)34(25(27(37)38)20(2)30-19)23-11-6-8-21(18-23)31-28(39)29-12-7-13-32-14-16-33(17-15-32)22-9-4-3-5-10-22/h6,8,11,18,22,30H,3-5,7,9-10,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,29,31,39)
InChIKeyYZQLQGWACYRENA-UHFFFAOYSA-N
XLogP3.19
TPSA137.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403299
4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18460711
1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 74241065
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911561
2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911546
4-[3-[[N-cyano-N'-[3-(4-cyclopentylpiperazin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19597365
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea
CID 23609245

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid (CID 21263966) is 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid is CC1=C(C(=O)O)N(c2cccc(NC(=O)NCCCN3CCN(C4CCCCC4)CC3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid?
The InChIKey is YZQLQGWACYRENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-19-24(26(35)36)34(25(27(37)38)20(2)30-19)23-11-6-8-21(18-23)31-28(39)29-12-7-13-32-14-16-33(17-15-32)22-9-4-3-5-10-22/h6,8,11,18,22,30H,3-5,7,9-10,12-17H2,1-2H3,(H,35,36)(H,37,38)(H2,29,31,39).
What are the key properties of 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid?
4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid has a molecular weight of 540.67 g/mol, XLogP of 3.19, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid is sourced from PubChem (CID 21263966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).