methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

C24H22N8O2 — CID 23536217

IUPACmethyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCCc4c[nH]c5ccccc45)n3)n[nH]2)cc1
InChIInChI=1S/C24H22N8O2/c1-34-22(33)16-8-6-15(7-9-16)20-12-21(32-31-20)29-24-28-14-27-23(30-24)25-11-10-17-13-26-19-5-3-2-4-18(17)19/h2-9,12-14,26H,10-11H2,1H3,(H3,25,27,28,29,30,31,32)
InChIKeyYHYRIOYMYXCJHE-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.93
Rot. Bonds8

About methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate

methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536217) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536217
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Namemethyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCCc4c[nH]c5ccccc45)n3)n[nH]2)cc1
InChIInChI=1S/C24H22N8O2/c1-34-22(33)16-8-6-15(7-9-16)20-12-21(32-31-20)29-24-28-14-27-23(30-24)25-11-10-17-13-26-19-5-3-2-4-18(17)19/h2-9,12-14,26H,10-11H2,1H3,(H3,25,27,28,29,30,31,32)
InChIKeyYHYRIOYMYXCJHE-UHFFFAOYSA-N
XLogP3.93
TPSA133.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate with MolForge

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Related Compounds

4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10092260
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
5-[3-[4-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
CID 66554904
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
ethyl 5-ethyl-4-(1H-indazol-5-ylamino)pyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646537
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
6-(1H-indol-5-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71601059
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
CID 90654773
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536217) is methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCc4c[nH]c5ccccc45)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is YHYRIOYMYXCJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-34-22(33)16-8-6-15(7-9-16)20-12-21(32-31-20)29-24-28-14-27-23(30-24)25-11-10-17-13-26-19-5-3-2-4-18(17)19/h2-9,12-14,26H,10-11H2,1H3,(H3,25,27,28,29,30,31,32).
What are the key properties of methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 454.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[2-(1H-indol-3-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).