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

C20H17FN6 — CID 118025757

IUPAC3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)ccc1F
InChIInChI=1S/C20H17FN6/c21-15-6-5-13(9-16(15)22)18-17-19(23)24-10-25-20(17)27(26-18)14-7-11-3-1-2-4-12(11)8-14/h1-6,9-10,14H,7-8,22H2,(H2,23,24,25)
InChIKeyNAOHYIQSGMQVSJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.14
Rot. Bonds2

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

3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118025757) has the molecular formula C20H17FN6 and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118025757
Molecular FormulaC20H17FN6
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)ccc1F
InChIInChI=1S/C20H17FN6/c21-15-6-5-13(9-16(15)22)18-17-19(23)24-10-25-20(17)27(26-18)14-7-11-3-1-2-4-12(11)8-14/h1-6,9-10,14H,7-8,22H2,(H2,23,24,25)
InChIKeyNAOHYIQSGMQVSJ-UHFFFAOYSA-N
XLogP3.14
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.14
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-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118025757) is 3-(3-amino-4-fluorophenyl)-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-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1cc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)ccc1F.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NAOHYIQSGMQVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6/c21-15-6-5-13(9-16(15)22)18-17-19(23)24-10-25-20(17)27(26-18)14-7-11-3-1-2-4-12(11)8-14/h1-6,9-10,14H,7-8,22H2,(H2,23,24,25).
What are the key properties of 3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-amino-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 360.40 g/mol, XLogP of 3.14, 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-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118025757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).