7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine

C26H20FN7 — CID 134528375

IUPAC7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(c1cnc(-c2ccccc2F)[nH]1)n1cc(-c2cccc3ccncc23)c2c(N)ncnc21
InChIInChI=1S/C26H20FN7/c1-15(22-12-30-25(33-22)18-6-2-3-8-21(18)27)34-13-20(23-24(28)31-14-32-26(23)34)17-7-4-5-16-9-10-29-11-19(16)17/h2-15H,1H3,(H,30,33)(H2,28,31,32)
InChIKeyDAFIOAMSJQUDAC-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.37
Rot. Bonds4

About 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134528375) has the molecular formula C26H20FN7 and a molecular weight of 449.49 g/mol. Its IUPAC name is 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134528375
Molecular FormulaC26H20FN7
Molecular Weight449.49 g/mol
Exact Mass449.18
IUPAC Name7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(c1cnc(-c2ccccc2F)[nH]1)n1cc(-c2cccc3ccncc23)c2c(N)ncnc21
InChIInChI=1S/C26H20FN7/c1-15(22-12-30-25(33-22)18-6-2-3-8-21(18)27)34-13-20(23-24(28)31-14-32-26(23)34)17-7-4-5-16-9-10-29-11-19(16)17/h2-15H,1H3,(H,30,33)(H2,28,31,32)
InChIKeyDAFIOAMSJQUDAC-UHFFFAOYSA-N
XLogP5.37
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 134528375) is 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(c1cnc(-c2ccccc2F)[nH]1)n1cc(-c2cccc3ccncc23)c2c(N)ncnc21.
What is the InChIKey of 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DAFIOAMSJQUDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7/c1-15(22-12-30-25(33-22)18-6-2-3-8-21(18)27)34-13-20(23-24(28)31-14-32-26(23)34)17-7-4-5-16-9-10-29-11-19(16)17/h2-15H,1H3,(H,30,33)(H2,28,31,32).
What are the key properties of 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 449.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-(2-fluorophenyl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134528375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).