7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one

C27H24FN5O — CID 178177000

About 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one

7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one (PubChem CID 178177000) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one
• PubChem CID: 178177000
• Molecular Formula: C27H24FN5O
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.20
• IUPAC Name: 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one
• SMILES: CC1(C)CC(n2cc(-c3ccc4ccn(-c5ccccc5)c(=O)c4c3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H24FN5O/c1-27(2)12-18(13-27)33-14-20(22-24(29)30-15-31-25(22)33)19-9-8-16-10-11-32(17-6-4-3-5-7-17)26(34)21(16)23(19)28/h3-11,14-15,18H,12-13H2,1-2H3,(H2,29,30,31)
• InChIKey: BAMMPBWUTUFJDC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one?

The IUPAC name of 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one (CID 178177000) is 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one.

What is the SMILES notation for 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one?

The canonical SMILES for 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one is CC1(C)CC(n2cc(-c3ccc4ccn(-c5ccccc5)c(=O)c4c3F)c3c(N)ncnc32)C1.

What is the InChIKey of 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one?

The InChIKey is BAMMPBWUTUFJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-27(2)12-18(13-27)33-14-20(22-24(29)30-15-31-25(22)33)19-9-8-16-10-11-32(17-6-4-3-5-7-17)26(34)21(16)23(19)28/h3-11,14-15,18H,12-13H2,1-2H3,(H2,29,30,31).

What are the key properties of 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one?

7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one has a molecular weight of 453.52 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 178177000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).