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

C42H46F2IN9O2 — CID 167622776

IUPAC6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine
SMILESCN(C)c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.Fc1cc2c(I)nn(C3CCCCO3)c2nc1Nc1cccc2c1CCC2
InChIInChI=1S/C22H26FN5O.C20H20FIN4O/c1-27(2)22-16-13-17(23)20(24-18-10-6-8-14-7-5-9-15(14)18)25-21(16)28(26-22)19-11-3-4-12-29-19;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/h6,8,10,13,19H,3-5,7,9,11-12H2,1-2H3,(H,24,25);4,6,8,11,17H,1-3,5,7,9-10H2,(H,23,24)
InChIKeyMRENCBNMEJVDDH-UHFFFAOYSA-N
MW873.79 g/mol
LogP9.67
Rot. Bonds7

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

6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 167622776) has the molecular formula C42H46F2IN9O2 and a molecular weight of 873.79 g/mol. Its IUPAC name is 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

Compound Name6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine
PubChem CID167622776
Molecular FormulaC42H46F2IN9O2
Molecular Weight873.79 g/mol
Exact Mass873.28
IUPAC Name6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine
SMILESCN(C)c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.Fc1cc2c(I)nn(C3CCCCO3)c2nc1Nc1cccc2c1CCC2
InChIInChI=1S/C22H26FN5O.C20H20FIN4O/c1-27(2)22-16-13-17(23)20(24-18-10-6-8-14-7-5-9-15(14)18)25-21(16)28(26-22)19-11-3-4-12-29-19;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/h6,8,10,13,19H,3-5,7,9,11-12H2,1-2H3,(H,24,25);4,6,8,11,17H,1-3,5,7,9-10H2,(H,23,24)
InChIKeyMRENCBNMEJVDDH-UHFFFAOYSA-N
XLogP9.67
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.79
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine?
The IUPAC name of 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine (CID 167622776) is 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine.
What is the SMILES notation for 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine?
The canonical SMILES for 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine is CN(C)c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.Fc1cc2c(I)nn(C3CCCCO3)c2nc1Nc1cccc2c1CCC2.
What is the InChIKey of 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine?
The InChIKey is MRENCBNMEJVDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.C20H20FIN4O/c1-27(2)22-16-13-17(23)20(24-18-10-6-8-14-7-5-9-15(14)18)25-21(16)28(26-22)19-11-3-4-12-29-19;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/h6,8,10,13,19H,3-5,7,9,11-12H2,1-2H3,(H,24,25);4,6,8,11,17H,1-3,5,7,9-10H2,(H,23,24).
What are the key properties of 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine?
6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 873.79 g/mol, XLogP of 9.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-N,3-N-dimethyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-3,6-diamine;N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 167622776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).