ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate

C17H23N7O2 — CID 112952020

IUPACethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cnnc(NCc3ccccn3)n2)CC1
InChIInChI=1S/C17H23N7O2/c1-2-26-17(25)24-9-6-13(7-10-24)21-15-12-20-23-16(22-15)19-11-14-5-3-4-8-18-14/h3-5,8,12-13H,2,6-7,9-11H2,1H3,(H2,19,21,22,23)
InChIKeyAGZCAIGIKAEJIO-UHFFFAOYSA-N
MW357.42 g/mol
LogP1.91
Rot. Bonds6

About ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 112952020) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
PubChem CID112952020
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nameethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cnnc(NCc3ccccn3)n2)CC1
InChIInChI=1S/C17H23N7O2/c1-2-26-17(25)24-9-6-13(7-10-24)21-15-12-20-23-16(22-15)19-11-14-5-3-4-8-18-14/h3-5,8,12-13H,2,6-7,9-11H2,1H3,(H2,19,21,22,23)
InChIKeyAGZCAIGIKAEJIO-UHFFFAOYSA-N
XLogP1.91
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[3-(cyclopropylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112939342
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
ethyl 4-[[3-(4-propan-2-ylanilino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate
CID 112956888
ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956941
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112943340
ethyl 4-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109235079
ethyl 4-[6-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109157674
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate (CID 112952020) is ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cnnc(NCc3ccccn3)n2)CC1.
What is the InChIKey of ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is AGZCAIGIKAEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-2-26-17(25)24-9-6-13(7-10-24)21-15-12-20-23-16(22-15)19-11-14-5-3-4-8-18-14/h3-5,8,12-13H,2,6-7,9-11H2,1H3,(H2,19,21,22,23).
What are the key properties of ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(pyridin-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112952020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).