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

C27H22FN7O — CID 58515010

IUPAC3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2ccccc2n1CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H22FN7O/c1-16-6-2-3-7-20(16)26-32-21-8-4-5-9-22(21)34(26)10-11-35-27-23(25(29)30-15-31-27)24(33-35)17-12-18(28)14-19(36)13-17/h2-9,12-15,36H,10-11H2,1H3,(H2,29,30,31)
InChIKeyHERKDPBGAZBSJV-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.95
Rot. Bonds5

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

3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515010) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515010
Molecular FormulaC27H22FN7O
Molecular Weight479.52 g/mol
Exact Mass479.19
IUPAC Name3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccccc1-c1nc2ccccc2n1CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H22FN7O/c1-16-6-2-3-7-20(16)26-32-21-8-4-5-9-22(21)34(26)10-11-35-27-23(25(29)30-15-31-27)24(33-35)17-12-18(28)14-19(36)13-17/h2-9,12-15,36H,10-11H2,1H3,(H2,29,30,31)
InChIKeyHERKDPBGAZBSJV-UHFFFAOYSA-N
XLogP4.95
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.95
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-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515010) is 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccccc1-c1nc2ccccc2n1CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is HERKDPBGAZBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-16-6-2-3-7-20(16)26-32-21-8-4-5-9-22(21)34(26)10-11-35-27-23(25(29)30-15-31-27)24(33-35)17-12-18(28)14-19(36)13-17/h2-9,12-15,36H,10-11H2,1H3,(H2,29,30,31).
What are the key properties of 3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[2-[2-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 479.52 g/mol, XLogP of 4.95, 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-(2-methylphenyl)benzimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).