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

C30H27F2N11O — CID 167578016

IUPACN-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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=NNc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C15H13FN6O.C15H14FN5/c16-11-7-10-13(19-20-14(10)21-22-23)18-15(11)17-12-6-2-4-8-3-1-5-9(8)12;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/h2,4,6-7H,1,3,5H2,(H3,17,18,19,20,21,23);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyGUGZXPKYLIIGRD-UHFFFAOYSA-N
MW595.62 g/mol
LogP6.33
Rot. Bonds6

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

N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167578016) has the molecular formula C30H27F2N11O and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

Compound NameN-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
PubChem CID167578016
Molecular FormulaC30H27F2N11O
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC NameN-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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=NNc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C15H13FN6O.C15H14FN5/c16-11-7-10-13(19-20-14(10)21-22-23)18-15(11)17-12-6-2-4-8-3-1-5-9(8)12;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/h2,4,6-7H,1,3,5H2,(H3,17,18,19,20,21,23);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyGUGZXPKYLIIGRD-UHFFFAOYSA-N
XLogP6.33
TPSA174.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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 N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The IUPAC name of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167578016) is N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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 N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The canonical SMILES for N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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=NNc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The InChIKey is GUGZXPKYLIIGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O.C15H14FN5/c16-11-7-10-13(19-20-14(10)21-22-23)18-15(11)17-12-6-2-4-8-3-1-5-9(8)12;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/h2,4,6-7H,1,3,5H2,(H3,17,18,19,20,21,23);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21).
What are the key properties of N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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 595.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]nitrous amide;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 167578016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).