3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H16F2N6 — CID 118026133

IUPAC3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc(F)c1F
InChIInChI=1S/C20H16F2N6/c21-14-7-12(8-15(23)17(14)22)18-16-19(24)25-9-26-20(16)28(27-18)13-5-10-3-1-2-4-11(10)6-13/h1-4,7-9,13H,5-6,23H2,(H2,24,25,26)
InChIKeyKHCGPXSXZFIPFA-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.28
Rot. Bonds2

About 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118026133) has the molecular formula C20H16F2N6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118026133
Molecular FormulaC20H16F2N6
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc(F)c1F
InChIInChI=1S/C20H16F2N6/c21-14-7-12(8-15(23)17(14)22)18-16-19(24)25-9-26-20(16)28(27-18)13-5-10-3-1-2-4-11(10)6-13/h1-4,7-9,13H,5-6,23H2,(H2,24,25,26)
InChIKeyKHCGPXSXZFIPFA-UHFFFAOYSA-N
XLogP3.28
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118026133) is 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc(F)c1F.
What is the InChIKey of 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KHCGPXSXZFIPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6/c21-14-7-12(8-15(23)17(14)22)18-16-19(24)25-9-26-20(16)28(27-18)13-5-10-3-1-2-4-11(10)6-13/h1-4,7-9,13H,5-6,23H2,(H2,24,25,26).
What are the key properties of 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 378.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118026133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).