3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H23FN6O — CID 118026083

IUPAC3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-n1ccc3cc(F)c(Oc4ccccc4)cc31)nn2C1CCc2ccccc2C1
InChIInChI=1S/C29H23FN6O/c30-23-15-20-12-13-35(24(20)16-25(23)37-22-8-2-1-3-9-22)29-26-27(31)32-17-33-28(26)36(34-29)21-11-10-18-6-4-5-7-19(18)14-21/h1-9,12-13,15-17,21H,10-11,14H2,(H2,31,32,33)
InChIKeyINJMGPYBSWASDG-UHFFFAOYSA-N
MW490.54 g/mol
LogP6.01
Rot. Bonds4

About 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118026083) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118026083
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-n1ccc3cc(F)c(Oc4ccccc4)cc31)nn2C1CCc2ccccc2C1
InChIInChI=1S/C29H23FN6O/c30-23-15-20-12-13-35(24(20)16-25(23)37-22-8-2-1-3-9-22)29-26-27(31)32-17-33-28(26)36(34-29)21-11-10-18-6-4-5-7-19(18)14-21/h1-9,12-13,15-17,21H,10-11,14H2,(H2,31,32,33)
InChIKeyINJMGPYBSWASDG-UHFFFAOYSA-N
XLogP6.01
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118026083) is 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-n1ccc3cc(F)c(Oc4ccccc4)cc31)nn2C1CCc2ccccc2C1.
What is the InChIKey of 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is INJMGPYBSWASDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O/c30-23-15-20-12-13-35(24(20)16-25(23)37-22-8-2-1-3-9-22)29-26-27(31)32-17-33-28(26)36(34-29)21-11-10-18-6-4-5-7-19(18)14-21/h1-9,12-13,15-17,21H,10-11,14H2,(H2,31,32,33).
What are the key properties of 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 490.54 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-phenoxyindol-1-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118026083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).