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

C61H46F3N15O4 — CID 167593111

IUPACbis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
SMILESNc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/2C23H16FN5O2.C15H14FN5/c2*24-17-11-16-19(26-20(17)25-18-10-4-6-12-5-3-9-13(12)18)27-28-21(16)29-22(30)14-7-1-2-8-15(14)23(29)31;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/h2*1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyIRIIFSYFLBPXRR-UHFFFAOYSA-N
MW1110.13 g/mol
LogP11.17
Rot. Bonds8

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

bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167593111) has the molecular formula C61H46F3N15O4 and a molecular weight of 1110.13 g/mol. Its IUPAC name is bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

Compound Namebis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
PubChem CID167593111
Molecular FormulaC61H46F3N15O4
Molecular Weight1110.13 g/mol
Exact Mass1109.38
IUPAC Namebis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
SMILESNc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/2C23H16FN5O2.C15H14FN5/c2*24-17-11-16-19(26-20(17)25-18-10-4-6-12-5-3-9-13(12)18)27-28-21(16)29-22(30)14-7-1-2-8-15(14)23(29)31;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/h2*1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyIRIIFSYFLBPXRR-UHFFFAOYSA-N
XLogP11.17
TPSA261.58 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001110.13
LogP ≤ 511.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The IUPAC name of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167593111) is bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);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 bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The canonical SMILES for bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The InChIKey is IRIIFSYFLBPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H16FN5O2.C15H14FN5/c2*24-17-11-16-19(26-20(17)25-18-10-4-6-12-5-3-9-13(12)18)27-28-21(16)29-22(30)14-7-1-2-8-15(14)23(29)31;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/h2*1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21).
What are the key properties of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);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 1110.13 g/mol, XLogP of 11.17, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);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 167593111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).