4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid

C33H39N7O3S — CID 59242502

IUPAC4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESCC(CNc1nc(NCCc2cccs2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1)c1ccccc1
InChIInChI=1S/C33H39N7O3S/c1-22(24-6-3-2-4-7-24)20-36-32-38-31(34-18-17-28-8-5-19-44-28)39-33(40-32)37-27-15-13-25(14-16-27)29(41)35-21-23-9-11-26(12-10-23)30(42)43/h2-12,19,22,25,27H,13-18,20-21H2,1H3,(H,35,41)(H,42,43)(H3,34,36,37,38,39,40)
InChIKeyDZDFEOOFCXOYJV-UHFFFAOYSA-N
MW613.79 g/mol
LogP5.79
Rot. Bonds14

About 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid

4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid (PubChem CID 59242502) has the molecular formula C33H39N7O3S and a molecular weight of 613.79 g/mol. Its IUPAC name is 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
PubChem CID59242502
Molecular FormulaC33H39N7O3S
Molecular Weight613.79 g/mol
Exact Mass613.28
IUPAC Name4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESCC(CNc1nc(NCCc2cccs2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1)c1ccccc1
InChIInChI=1S/C33H39N7O3S/c1-22(24-6-3-2-4-7-24)20-36-32-38-31(34-18-17-28-8-5-19-44-28)39-33(40-32)37-27-15-13-25(14-16-27)29(41)35-21-23-9-11-26(12-10-23)30(42)43/h2-12,19,22,25,27H,13-18,20-21H2,1H3,(H,35,41)(H,42,43)(H3,34,36,37,38,39,40)
InChIKeyDZDFEOOFCXOYJV-UHFFFAOYSA-N
XLogP5.79
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 164624717
2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 67331308
4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 59242533
4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
CID 67331320
4-(2-thiophen-2-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784485
N-[2-(2-thiophen-2-ylethylamino)ethyl]cyclopropanecarboxamide
CID 115599497
1-[4-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261618
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980
1-(2-amino-2-phenylacetyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 119308566
4-(aminomethyl)-N-(2-thiophen-2-ylethyl)cyclohexane-1-carboxamide
CID 79527612
N-(2-thiophen-2-ylethyl)-1-(2-thiophen-2-ylquinazolin-4-yl)piperidine-4-carboxamide
CID 133277456
1-(2-hydroxy-2-methylpropyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 110932610

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid (CID 59242502) is 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid is CC(CNc1nc(NCCc2cccs2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1)c1ccccc1.
What is the InChIKey of 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is DZDFEOOFCXOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3S/c1-22(24-6-3-2-4-7-24)20-36-32-38-31(34-18-17-28-8-5-19-44-28)39-33(40-32)37-27-15-13-25(14-16-27)29(41)35-21-23-9-11-26(12-10-23)30(42)43/h2-12,19,22,25,27H,13-18,20-21H2,1H3,(H,35,41)(H,42,43)(H3,34,36,37,38,39,40).
What are the key properties of 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 613.79 g/mol, XLogP of 5.79, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59242502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).