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

C22H25FN8O2 — CID 33376946

IUPACethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)nc1
InChIInChI=1S/C22H25FN8O2/c1-2-33-20(32)15-3-8-19(25-13-15)31-11-9-30(10-12-31)14-18-27-21(24)29-22(28-18)26-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3,(H3,24,26,27,28,29)
InChIKeyUKLUKISFOOFHIO-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.23
Rot. Bonds7

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

ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 33376946) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID33376946
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Nameethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)nc1
InChIInChI=1S/C22H25FN8O2/c1-2-33-20(32)15-3-8-19(25-13-15)31-11-9-30(10-12-31)14-18-27-21(24)29-22(28-18)26-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3,(H3,24,26,27,28,29)
InChIKeyUKLUKISFOOFHIO-UHFFFAOYSA-N
XLogP2.23
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 33376946) is ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UKLUKISFOOFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-2-33-20(32)15-3-8-19(25-13-15)31-11-9-30(10-12-31)14-18-27-21(24)29-22(28-18)26-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3,(H3,24,26,27,28,29).
What are the key properties of ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 33376946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).