3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

C26H20FN9O — CID 136943319

IUPAC3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESNC1CN(c2cncc(-c3cc4c(-c5nc6c(-c7cc(O)cc(F)c7)cccc6[nH]5)n[nH]c4cn3)n2)C1
InChIInChI=1S/C26H20FN9O/c27-14-4-13(5-16(37)6-14)17-2-1-3-19-24(17)33-26(32-19)25-18-7-20(30-9-21(18)34-35-25)22-8-29-10-23(31-22)36-11-15(28)12-36/h1-10,15,37H,11-12,28H2,(H,32,33)(H,34,35)
InChIKeyWOLULUGXYYRCDU-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.62
Rot. Bonds4

About 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 136943319) has the molecular formula C26H20FN9O and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID136943319
Molecular FormulaC26H20FN9O
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESNC1CN(c2cncc(-c3cc4c(-c5nc6c(-c7cc(O)cc(F)c7)cccc6[nH]5)n[nH]c4cn3)n2)C1
InChIInChI=1S/C26H20FN9O/c27-14-4-13(5-16(37)6-14)17-2-1-3-19-24(17)33-26(32-19)25-18-7-20(30-9-21(18)34-35-25)22-8-29-10-23(31-22)36-11-15(28)12-36/h1-10,15,37H,11-12,28H2,(H,32,33)(H,34,35)
InChIKeyWOLULUGXYYRCDU-UHFFFAOYSA-N
XLogP3.62
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 136943319) is 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is NC1CN(c2cncc(-c3cc4c(-c5nc6c(-c7cc(O)cc(F)c7)cccc6[nH]5)n[nH]c4cn3)n2)C1.
What is the InChIKey of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is WOLULUGXYYRCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN9O/c27-14-4-13(5-16(37)6-14)17-2-1-3-19-24(17)33-26(32-19)25-18-7-20(30-9-21(18)34-35-25)22-8-29-10-23(31-22)36-11-15(28)12-36/h1-10,15,37H,11-12,28H2,(H,32,33)(H,34,35).
What are the key properties of 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 493.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 136943319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).