methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate

C21H24N8O2 — CID 71234448

IUPACmethyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate
SMILESCCc1nc(Nc2ccc(C(=O)OC)cn2)nc(N2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C21H24N8O2/c1-3-17-24-20(25-18-5-4-15(14-23-18)19(30)31-2)27-21(26-17)29-12-10-28(11-13-29)16-6-8-22-9-7-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,24,25,26,27)
InChIKeyUFYQWFIZJATHAN-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.08
Rot. Bonds6

About methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate

methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate (PubChem CID 71234448) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate
PubChem CID71234448
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Namemethyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate
SMILESCCc1nc(Nc2ccc(C(=O)OC)cn2)nc(N2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C21H24N8O2/c1-3-17-24-20(25-18-5-4-15(14-23-18)19(30)31-2)27-21(26-17)29-12-10-28(11-13-29)16-6-8-22-9-7-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,24,25,26,27)
InChIKeyUFYQWFIZJATHAN-UHFFFAOYSA-N
XLogP2.08
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate (CID 71234448) is methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate is CCc1nc(Nc2ccc(C(=O)OC)cn2)nc(N2CCN(c3ccncc3)CC2)n1.
What is the InChIKey of methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is UFYQWFIZJATHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-3-17-24-20(25-18-5-4-15(14-23-18)19(30)31-2)27-21(26-17)29-12-10-28(11-13-29)16-6-8-22-9-7-16/h4-9,14H,3,10-13H2,1-2H3,(H,23,24,25,26,27).
What are the key properties of methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate?
methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 71234448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).