2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine

C48H46F2N10O4 — CID 167557568

About 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167557568) has the molecular formula C48H46F2N10O4 and a molecular weight of 864.96 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

• Compound Name: 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine
• PubChem CID: 167557568
• Molecular Formula: C48H46F2N10O4
• Molecular Weight: 864.96 g/mol
• Exact Mass: 864.37
• IUPAC Name: 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine
• SMILES: Nc1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/C28H24FN5O3.C20H22FN5O/c29-21-15-20-25(31-24(21)30-22-12-6-8-16-7-5-11-17(16)22)34(23-13-3-4-14-37-23)32-26(20)33-27(35)18-9-1-2-10-19(18)28(33)36;21-15-11-14-18(22)25-26(17-9-1-2-10-27-17)20(14)24-19(15)23-16-8-4-6-12-5-3-7-13(12)16/h1-2,6,8-10,12,15,23H,3-5,7,11,13-14H2,(H,30,31);4,6,8,11,17H,1-3,5,7,9-10H2,(H2,22,25)(H,23,24)
• InChIKey: DFCRZCVVJRKNIP-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 167.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.96
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167557568) is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine.

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

The canonical SMILES for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine is Nc1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.

What is the InChIKey of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine?

The InChIKey is DFCRZCVVJRKNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3.C20H22FN5O/c29-21-15-20-25(31-24(21)30-22-12-6-8-16-7-5-11-17(16)22)34(23-13-3-4-14-37-23)32-26(20)33-27(35)18-9-1-2-10-19(18)28(33)36;21-15-11-14-18(22)25-26(17-9-1-2-10-27-17)20(14)24-19(15)23-16-8-4-6-12-5-3-7-13(12)16/h1-2,6,8-10,12,15,23H,3-5,7,11,13-14H2,(H,30,31);4,6,8,11,17H,1-3,5,7,9-10H2,(H2,22,25)(H,23,24).

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

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine has a molecular weight of 864.96 g/mol, XLogP of 9.39, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine is sourced from PubChem (CID 167557568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).