2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone

C23H20FN5O — CID 153357663

IUPAC2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone
SMILESNc1nn(CC(=O)c2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C23H20FN5O/c24-18-12-17-21(25)28-29(13-20(30)15-6-2-1-3-7-15)23(17)27-22(18)26-19-11-5-9-14-8-4-10-16(14)19/h1-3,5-7,9,11-12H,4,8,10,13H2,(H2,25,28)(H,26,27)
InChIKeyGIEWURSXFGBYJL-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.27
Rot. Bonds5

About 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone

2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone (PubChem CID 153357663) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone
PubChem CID153357663
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone
SMILESNc1nn(CC(=O)c2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C23H20FN5O/c24-18-12-17-21(25)28-29(13-20(30)15-6-2-1-3-7-15)23(17)27-22(18)26-19-11-5-9-14-8-4-10-16(14)19/h1-3,5-7,9,11-12H,4,8,10,13H2,(H2,25,28)(H,26,27)
InChIKeyGIEWURSXFGBYJL-UHFFFAOYSA-N
XLogP4.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone (CID 153357663) is 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone is Nc1nn(CC(=O)c2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone?
The InChIKey is GIEWURSXFGBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-18-12-17-21(25)28-29(13-20(30)15-6-2-1-3-7-15)23(17)27-22(18)26-19-11-5-9-14-8-4-10-16(14)19/h1-3,5-7,9,11-12H,4,8,10,13H2,(H2,25,28)(H,26,27).
What are the key properties of 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone?
2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone has a molecular weight of 401.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-1-phenylethanone is sourced from PubChem (CID 153357663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).