[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid

C33H36B2F2N10O2 — CID 167603583

IUPAC[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid
SMILESCB(O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.CNc1nn(B(C)O)c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C17H19BFN5O.C16H17BFN5O/c1-18(25)24-17-12(15(20-2)23-24)9-13(19)16(22-17)21-14-8-4-6-10-5-3-7-11(10)14;1-17(24)23-16-11(14(19)22-23)8-12(18)15(21-16)20-13-7-3-5-9-4-2-6-10(9)13/h4,6,8-9,25H,3,5,7H2,1-2H3,(H,20,23)(H,21,22);3,5,7-8,24H,2,4,6H2,1H3,(H2,19,22)(H,20,21)
InChIKeyKBQAPXISABLAKW-UHFFFAOYSA-N
MW664.34 g/mol
LogP5.15
Rot. Bonds7

About [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid

[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid (PubChem CID 167603583) has the molecular formula C33H36B2F2N10O2 and a molecular weight of 664.34 g/mol. Its IUPAC name is [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid
PubChem CID167603583
Molecular FormulaC33H36B2F2N10O2
Molecular Weight664.34 g/mol
Exact Mass664.32
IUPAC Name[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid
SMILESCB(O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.CNc1nn(B(C)O)c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C17H19BFN5O.C16H17BFN5O/c1-18(25)24-17-12(15(20-2)23-24)9-13(19)16(22-17)21-14-8-4-6-10-5-3-7-11(10)14;1-17(24)23-16-11(14(19)22-23)8-12(18)15(21-16)20-13-7-3-5-9-4-2-6-10(9)13/h4,6,8-9,25H,3,5,7H2,1-2H3,(H,20,23)(H,21,22);3,5,7-8,24H,2,4,6H2,1H3,(H2,19,22)(H,20,21)
InChIKeyKBQAPXISABLAKW-UHFFFAOYSA-N
XLogP5.15
TPSA163.99 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500664.34
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid?
The IUPAC name of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid (CID 167603583) is [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid.
What is the SMILES notation for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid?
The canonical SMILES for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid is CB(O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.CNc1nn(B(C)O)c2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid?
The InChIKey is KBQAPXISABLAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BFN5O.C16H17BFN5O/c1-18(25)24-17-12(15(20-2)23-24)9-13(19)16(22-17)21-14-8-4-6-10-5-3-7-11(10)14;1-17(24)23-16-11(14(19)22-23)8-12(18)15(21-16)20-13-7-3-5-9-4-2-6-10(9)13/h4,6,8-9,25H,3,5,7H2,1-2H3,(H,20,23)(H,21,22);3,5,7-8,24H,2,4,6H2,1H3,(H2,19,22)(H,20,21).
What are the key properties of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid?
[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid has a molecular weight of 664.34 g/mol, XLogP of 5.15, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid;[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-3-(methylamino)pyrazolo[3,4-b]pyridin-1-yl]-methylborinic acid is sourced from PubChem (CID 167603583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).