4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid

C26H31N7O3 — CID 57403583

IUPAC4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESCNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C26H31N7O3/c1-15-13-16(2)21(17(3)14-15)29-26-31-24(27-4)30-25(32-26)28-20-9-11-33(12-10-20)22(34)18-5-7-19(8-6-18)23(35)36/h5-8,13-14,20H,9-12H2,1-4H3,(H,35,36)(H3,27,28,29,30,31,32)
InChIKeyQZZQNIFXNPLJGI-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.00
Rot. Bonds7

About 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid

4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid (PubChem CID 57403583) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid
PubChem CID57403583
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESCNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C26H31N7O3/c1-15-13-16(2)21(17(3)14-15)29-26-31-24(27-4)30-25(32-26)28-20-9-11-33(12-10-20)22(34)18-5-7-19(8-6-18)23(35)36/h5-8,13-14,20H,9-12H2,1-4H3,(H,35,36)(H3,27,28,29,30,31,32)
InChIKeyQZZQNIFXNPLJGI-UHFFFAOYSA-N
XLogP4.00
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid (CID 57403583) is 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid is CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccc(C(=O)O)cc3)CC2)n1.
What is the InChIKey of 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
The InChIKey is QZZQNIFXNPLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-15-13-16(2)21(17(3)14-15)29-26-31-24(27-4)30-25(32-26)28-20-9-11-33(12-10-20)22(34)18-5-7-19(8-6-18)23(35)36/h5-8,13-14,20H,9-12H2,1-4H3,(H,35,36)(H3,27,28,29,30,31,32).
What are the key properties of 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid?
4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 57403583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).