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

C21H19FN8O2 — CID 55644911

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)cn2)n1
InChIInChI=1S/C21H19FN8O2/c1-12-9-13(2)30(29-12)18-8-3-14(10-24-18)19(31)32-11-17-26-20(23)28-21(27-17)25-16-6-4-15(22)5-7-16/h3-10H,11H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyCJYXDITZIDJNMX-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.89
Rot. Bonds6

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55644911) has the molecular formula C21H19FN8O2 and a molecular weight of 434.44 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55644911
Molecular FormulaC21H19FN8O2
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)cn2)n1
InChIInChI=1S/C21H19FN8O2/c1-12-9-13(2)30(29-12)18-8-3-14(10-24-18)19(31)32-11-17-26-20(23)28-21(27-17)25-16-6-4-15(22)5-7-16/h3-10H,11H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyCJYXDITZIDJNMX-UHFFFAOYSA-N
XLogP2.89
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tracazolate
CID 5522
US9765058, Example 2-2-9
CID 86580571
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
1-(2-Chloro-2-phenyl-ethyl)-4-(2-ethoxy-ethylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 10002003
1-(2-Chloro-2-phenyl-ethyl)-4-phenylamino-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 10002252
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Ethyl 1-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10267029
Ethyl 1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10336025
Prop-2-enyl 4-amino-6-methyl-1-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10355880
Prop-2-enyl 4-amino-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10356767
Prop-2-enyl 4-amino-6-methyl-1-pent-3-ynylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357326

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55644911) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)cn2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is CJYXDITZIDJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8O2/c1-12-9-13(2)30(29-12)18-8-3-14(10-24-18)19(31)32-11-17-26-20(23)28-21(27-17)25-16-6-4-15(22)5-7-16/h3-10H,11H2,1-2H3,(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55644911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).