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

C21H18FN7O2 — CID 23536213

IUPACmethyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4ccccc4F)n3)n[nH]2)cc1
InChIInChI=1S/C21H18FN7O2/c1-31-19(30)14-8-6-13(7-9-14)17-10-18(29-28-17)26-21-25-12-24-20(27-21)23-11-15-4-2-3-5-16(15)22/h2-10,12H,11H2,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyKDNXSCVWAZYVHG-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.54
Rot. Bonds7

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

methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (PubChem CID 23536213) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
PubChem CID23536213
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Namemethyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4ccccc4F)n3)n[nH]2)cc1
InChIInChI=1S/C21H18FN7O2/c1-31-19(30)14-8-6-13(7-9-14)17-10-18(29-28-17)26-21-25-12-24-20(27-21)23-11-15-4-2-3-5-16(15)22/h2-10,12H,11H2,1H3,(H3,23,24,25,26,27,28,29)
InChIKeyKDNXSCVWAZYVHG-UHFFFAOYSA-N
XLogP3.54
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 72194107
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
CID 90654773
methyl 2-fluoro-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 145958579
Methyl 4-[1-[(4-aminocyclohexyl)methyl]-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
CID 68212478
Methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
CID 71289180
US11208400, Example 122
CID 134439998
4-[[[6-[(3-Aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzoic acid
CID 177377419
Methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate
CID 162397057
ethyl 4-({6-[5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-4-yl}amino)benzoate
CID 17743608
Methyl 4-[7-[(4-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
CID 126469638
[4(5-p-Fluorphenyl-1h-pyrazol-4-yl)-pyrimidin-2-yl]-n-(3-methoxycarbonyl-phenyl)-amine
CID 17979030
[4-(7-fluoro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylbenzoate
CID 20600245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate (CID 23536213) is methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ncnc(NCc4ccccc4F)n3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
The InChIKey is KDNXSCVWAZYVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-31-19(30)14-8-6-13(7-9-14)17-10-18(29-28-17)26-21-25-12-24-20(27-21)23-11-15-4-2-3-5-16(15)22/h2-10,12H,11H2,1H3,(H3,23,24,25,26,27,28,29).
What are the key properties of methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate?
methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate has a molecular weight of 419.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[4-[(2-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 23536213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).