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2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol

C23H19FN6O — CID 136951157

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol
SMILESNc1ncnc2c1c(-c1cc3cc(F)c(O)cc3[nH]1)nn2C1CCc2ccccc2C1
InChIInChI=1S/C23H19FN6O/c24-16-8-14-9-18(28-17(14)10-19(16)31)21-20-22(25)26-11-27-23(20)30(29-21)15-6-5-12-3-1-2-4-13(12)7-15/h1-4,8-11,15,28,31H,5-7H2,(H2,25,26,27)
InChIKeyWLBUMBHMCJMSKV-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.13
Rot. Bonds2

About 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol

2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol (PubChem CID 136951157) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol.

Molecular Properties

Compound Name2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol
PubChem CID136951157
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol
SMILESNc1ncnc2c1c(-c1cc3cc(F)c(O)cc3[nH]1)nn2C1CCc2ccccc2C1
InChIInChI=1S/C23H19FN6O/c24-16-8-14-9-18(28-17(14)10-19(16)31)21-20-22(25)26-11-27-23(20)30(29-21)15-6-5-12-3-1-2-4-13(12)7-15/h1-4,8-11,15,28,31H,5-7H2,(H2,25,26,27)
InChIKeyWLBUMBHMCJMSKV-UHFFFAOYSA-N
XLogP4.13
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol?
The IUPAC name of 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol (CID 136951157) is 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol.
What is the SMILES notation for 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol?
The canonical SMILES for 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol is Nc1ncnc2c1c(-c1cc3cc(F)c(O)cc3[nH]1)nn2C1CCc2ccccc2C1.
What is the InChIKey of 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol?
The InChIKey is WLBUMBHMCJMSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c24-16-8-14-9-18(28-17(14)10-19(16)31)21-20-22(25)26-11-27-23(20)30(29-21)15-6-5-12-3-1-2-4-13(12)7-15/h1-4,8-11,15,28,31H,5-7H2,(H2,25,26,27).
What are the key properties of 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol?
2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol has a molecular weight of 414.44 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-1H-indol-6-ol is sourced from PubChem (CID 136951157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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