methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate

C20H21N7O2 — CID 112957918

IUPACmethyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(N3CCN(c4ccccn4)CC3)n2)c1
InChIInChI=1S/C20H21N7O2/c1-29-19(28)15-5-4-6-16(13-15)23-20-24-18(14-22-25-20)27-11-9-26(10-12-27)17-7-2-3-8-21-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyUUVGYDLLHSEPMY-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate

methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (PubChem CID 112957918) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
PubChem CID112957918
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Namemethyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nncc(N3CCN(c4ccccn4)CC3)n2)c1
InChIInChI=1S/C20H21N7O2/c1-29-19(28)15-5-4-6-16(13-15)23-20-24-18(14-22-25-20)27-11-9-26(10-12-27)17-7-2-3-8-21-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25)
InChIKeyUUVGYDLLHSEPMY-UHFFFAOYSA-N
XLogP2.12
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(3-fluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957921
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
CID 112941946
1-[3-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112942692
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112934184
N-(3-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958087
dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3866296
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
N-(3-bromophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945917

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate (CID 112957918) is methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2nncc(N3CCN(c4ccccn4)CC3)n2)c1.
What is the InChIKey of methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
The InChIKey is UUVGYDLLHSEPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-29-19(28)15-5-4-6-16(13-15)23-20-24-18(14-22-25-20)27-11-9-26(10-12-27)17-7-2-3-8-21-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25).
What are the key properties of methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate?
methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate has a molecular weight of 391.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate is sourced from PubChem (CID 112957918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).