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

C45H38F3I2N13 — CID 167587167

IUPACbis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
SMILESFc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Fc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/2C15H12FIN4.C15H14FN5/c3*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*2,4,6-7H,1,3,5H2,(H2,18,19,20,21);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyHYKGIBMWOPVSSA-UHFFFAOYSA-N
MW1071.69 g/mol
LogP10.78
Rot. Bonds6

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

bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167587167) has the molecular formula C45H38F3I2N13 and a molecular weight of 1071.69 g/mol. Its IUPAC name is bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

Compound Namebis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
PubChem CID167587167
Molecular FormulaC45H38F3I2N13
Molecular Weight1071.69 g/mol
Exact Mass1071.14
IUPAC Namebis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
SMILESFc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Fc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/2C15H12FIN4.C15H14FN5/c3*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*2,4,6-7H,1,3,5H2,(H2,18,19,20,21);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21)
InChIKeyHYKGIBMWOPVSSA-UHFFFAOYSA-N
XLogP10.78
TPSA186.82 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.69
LogP ≤ 510.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);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(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167587167) is bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);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(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);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(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is Fc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Fc1cc2c(I)[nH]nc2nc1Nc1cccc2c1CCC2.Nc1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
The InChIKey is HYKGIBMWOPVSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12FIN4.C15H14FN5/c3*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*2,4,6-7H,1,3,5H2,(H2,18,19,20,21);2,4,6-7H,1,3,5H2,(H4,17,18,19,20,21).
What are the key properties of bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?
bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);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 1071.69 g/mol, XLogP of 10.78, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-3-iodo-2H-pyrazolo[3,4-b]pyridin-6-amine);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 167587167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).