3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C26H20FN7O — CID 58515201

IUPAC3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2CCn1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C26H20FN7O/c27-18-12-17(13-19(35)14-18)23-22-24(28)29-15-30-26(22)34(32-23)11-10-33-21-9-5-4-8-20(21)31-25(33)16-6-2-1-3-7-16/h1-9,12-15,35H,10-11H2,(H2,28,29,30)
InChIKeyYWHHLTNBUFOVGX-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.64
Rot. Bonds5

About 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515201) has the molecular formula C26H20FN7O and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515201
Molecular FormulaC26H20FN7O
Molecular Weight465.49 g/mol
Exact Mass465.17
IUPAC Name3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2CCn1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C26H20FN7O/c27-18-12-17(13-19(35)14-18)23-22-24(28)29-15-30-26(22)34(32-23)11-10-33-21-9-5-4-8-20(21)31-25(33)16-6-2-1-3-7-16/h1-9,12-15,35H,10-11H2,(H2,28,29,30)
InChIKeyYWHHLTNBUFOVGX-UHFFFAOYSA-N
XLogP4.64
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515201) is 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2CCn1c(-c2ccccc2)nc2ccccc21.
What is the InChIKey of 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is YWHHLTNBUFOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O/c27-18-12-17(13-19(35)14-18)23-22-24(28)29-15-30-26(22)34(32-23)11-10-33-21-9-5-4-8-20(21)31-25(33)16-6-2-1-3-7-16/h1-9,12-15,35H,10-11H2,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 465.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[2-(2-phenylbenzimidazol-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).