3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

C33H27FN6O3 — CID 78047173

About 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78047173) has the molecular formula C33H27FN6O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
• PubChem CID: 78047173
• Molecular Formula: C33H27FN6O3
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
• SMILES: COc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4ccc(O)c(F)c4)n(-c4ccccc4)c(=O)c23)ccn1
• InChI: InChI=1S/C33H27FN6O3/c1-19(38-31-25(18-37-33(35)39-31)20-11-12-28(41)26(34)15-20)27-16-22-7-6-10-24(21-13-14-36-29(17-21)43-2)30(22)32(42)40(27)23-8-4-3-5-9-23/h3-19,41H,1-2H3,(H3,35,37,38,39)
• InChIKey: KAWGEBKSKKIVIQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 78047173) is 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc(C(C)Nc4nc(N)ncc4-c4ccc(O)c(F)c4)n(-c4ccccc4)c(=O)c23)ccn1.

What is the InChIKey of 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?

The InChIKey is KAWGEBKSKKIVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O3/c1-19(38-31-25(18-37-33(35)39-31)20-11-12-28(41)26(34)15-20)27-16-22-7-6-10-24(21-13-14-36-29(17-21)43-2)30(22)32(42)40(27)23-8-4-3-5-9-23/h3-19,41H,1-2H3,(H3,35,37,38,39).

What are the key properties of 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?

3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 574.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78047173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).