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

C27H24FN7 — CID 142354822

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

7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142354822) has the molecular formula C27H24FN7 and a molecular weight of 465.54 g/mol. Its IUPAC name is 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 142354822
• Molecular Formula: C27H24FN7
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.21
• IUPAC Name: 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(c1cnc(C2(C)CC=CC=C2F)[nH]1)n1cc(-c2cccc3ccncc23)c2c(N)ncnc21
• InChI: InChI=1S/C27H24FN7/c1-16(21-13-31-26(34-21)27(2)10-4-3-8-22(27)28)35-14-20(23-24(29)32-15-33-25(23)35)18-7-5-6-17-9-11-30-12-19(17)18/h3-9,11-16H,10H2,1-2H3,(H,31,34)(H2,29,32,33)
• InChIKey: CHEBFPZURIACTO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 142354822) is 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(c1cnc(C2(C)CC=CC=C2F)[nH]1)n1cc(-c2cccc3ccncc23)c2c(N)ncnc21.

What is the InChIKey of 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is CHEBFPZURIACTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7/c1-16(21-13-31-26(34-21)27(2)10-4-3-8-22(27)28)35-14-20(23-24(29)32-15-33-25(23)35)18-7-5-6-17-9-11-30-12-19(17)18/h3-9,11-16H,10H2,1-2H3,(H,31,34)(H2,29,32,33).

What are the key properties of 7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine?

7-[1-[2-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 465.54 g/mol, XLogP of 5.63, 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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-1H-imidazol-5-yl]ethyl]-5-isoquinolin-8-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142354822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).