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

C24H19FN8O2 — CID 31198222

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESNc1nc(COC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H19FN8O2/c25-18-6-8-19(9-7-18)29-24-31-20(30-23(26)32-24)14-35-22(34)17-10-16-12-28-33(21(16)27-11-17)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H3,26,29,30,31,32)
InChIKeyHSGDBASUBFWGCV-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.49
Rot. Bonds7

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 31198222) has the molecular formula C24H19FN8O2 and a molecular weight of 470.47 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID31198222
Molecular FormulaC24H19FN8O2
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESNc1nc(COC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H19FN8O2/c25-18-6-8-19(9-7-18)29-24-31-20(30-23(26)32-24)14-35-22(34)17-10-16-12-28-33(21(16)27-11-17)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H3,26,29,30,31,32)
InChIKeyHSGDBASUBFWGCV-UHFFFAOYSA-N
XLogP3.49
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 31198222) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate is Nc1nc(COC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is HSGDBASUBFWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN8O2/c25-18-6-8-19(9-7-18)29-24-31-20(30-23(26)32-24)14-35-22(34)17-10-16-12-28-33(21(16)27-11-17)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H3,26,29,30,31,32).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 3.49, 7 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 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 31198222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).