3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one

C30H26N6O — CID 146911121

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one (PubChem CID 146911121) has the molecular formula C30H26N6O and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
• PubChem CID: 146911121
• Molecular Formula: C30H26N6O
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.22
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cccc(CC)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H26N6O/c1-4-20-10-8-11-21(16-20)24-15-9-12-22-17-26(19(2)34-28-25(32-3)18-33-30(31)35-28)36(29(37)27(22)24)23-13-6-5-7-14-23/h5-19H,4H2,1-2H3,(H3,31,33,34,35)/t19-/m0/s1
• InChIKey: ABIAJZRWNIAPDL-IBGZPJMESA-N
• XLogP: 6.32
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one (CID 146911121) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cccc(CC)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one?

The InChIKey is ABIAJZRWNIAPDL-IBGZPJMESA-N. The full InChI is InChI=1S/C30H26N6O/c1-4-20-10-8-11-21(16-20)24-15-9-12-22-17-26(19(2)34-28-25(32-3)18-33-30(31)35-28)36(29(37)27(22)24)23-13-6-5-7-14-23/h5-19H,4H2,1-2H3,(H3,31,33,34,35)/t19-/m0/s1.

What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one?

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one has a molecular weight of 486.58 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 146911121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).