1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

C66H62F4N20O3 — CID 167607882

About 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167607882) has the molecular formula C66H62F4N20O3 and a molecular weight of 1259.35 g/mol. Its IUPAC name is 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
• PubChem CID: 167607882
• Molecular Formula: C66H62F4N20O3
• Molecular Weight: 1259.35 g/mol
• Exact Mass: 1258.52
• IUPAC Name: 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
• SMILES: CC(=O)Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.CC(=O)Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.CC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/3C17H16FN5O.C15H14FN5/c1-9(24)23-17-12(15(19)22-23)8-13(18)16(21-17)20-14-7-3-5-10-4-2-6-11(10)14;2*1-9(24)19-15-12-8-13(18)17(21-16(12)23-22-15)20-14-7-3-5-10-4-2-6-11(10)14;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,21);2*3,5,7-8H,2,4,6H2,1H3,(H3,19,20,21,22,23,24);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
• InChIKey: KQEVNSLAVLNOBA-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 330.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1259.35
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

The IUPAC name of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167607882) is 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

What is the SMILES notation for 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

The canonical SMILES for 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is CC(=O)Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.CC(=O)Nc1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.CC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.

What is the InChIKey of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

The InChIKey is KQEVNSLAVLNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H16FN5O.C15H14FN5/c1-9(24)23-17-12(15(19)22-23)8-13(18)16(21-17)20-14-7-3-5-10-4-2-6-11(10)14;2*1-9(24)19-15-12-8-13(18)17(21-16(12)23-22-15)20-14-7-3-5-10-4-2-6-11(10)14;16-11-7-10-13(17)20-21-14(10)19-15(11)18-12-6-2-4-8-3-1-5-9(8)12/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,21);2*3,5,7-8H,2,4,6H2,1H3,(H3,19,20,21,22,23,24);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21).

What are the key properties of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine has a molecular weight of 1259.35 g/mol, XLogP of 12.53, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone;bis(N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]acetamide);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is sourced from PubChem (CID 167607882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).