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

C23H23N7O3 — CID 23536190

IUPACmethyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCCc4ccc(OC)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C23H23N7O3/c1-32-18-9-3-15(4-10-18)11-12-24-22-25-14-26-23(28-22)27-20-13-19(29-30-20)16-5-7-17(8-6-16)21(31)33-2/h3-10,13-14H,11-12H2,1-2H3,(H3,24,25,26,27,28,29,30)
InChIKeyLLCOVKMCIQABFZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.46
Rot. Bonds9

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

methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536190) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536190
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namemethyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCCc4ccc(OC)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C23H23N7O3/c1-32-18-9-3-15(4-10-18)11-12-24-22-25-14-26-23(28-22)27-20-13-19(29-30-20)16-5-7-17(8-6-16)21(31)33-2/h3-10,13-14H,11-12H2,1-2H3,(H3,24,25,26,27,28,29,30)
InChIKeyLLCOVKMCIQABFZ-UHFFFAOYSA-N
XLogP3.46
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536190) is methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCCc4ccc(OC)cc4)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is LLCOVKMCIQABFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-32-18-9-3-15(4-10-18)11-12-24-22-25-14-26-23(28-22)27-20-13-19(29-30-20)16-5-7-17(8-6-16)21(31)33-2/h3-10,13-14H,11-12H2,1-2H3,(H3,24,25,26,27,28,29,30).
What are the key properties of methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 445.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).