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

C29H25N7O — CID 140786753

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

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one (PubChem CID 140786753) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
• PubChem CID: 140786753
• Molecular Formula: C29H25N7O
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.21
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cccc(NC)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H25N7O/c1-18(34-27-24(32-3)17-33-29(30)35-27)25-16-20-10-8-14-23(19-9-7-11-21(15-19)31-2)26(20)28(37)36(25)22-12-5-4-6-13-22/h4-18,31H,1-2H3,(H3,30,33,34,35)/t18-/m0/s1
• InChIKey: STNIRAKCXKVFSI-SFHVURJKSA-N
• XLogP: 5.80
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(methylamino)phenyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one (CID 140786753) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one.

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

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

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

The InChIKey is STNIRAKCXKVFSI-SFHVURJKSA-N. The full InChI is InChI=1S/C29H25N7O/c1-18(34-27-24(32-3)17-33-29(30)35-27)25-16-20-10-8-14-23(19-9-7-11-21(15-19)31-2)26(20)28(37)36(25)22-12-5-4-6-13-22/h4-18,31H,1-2H3,(H3,30,33,34,35)/t18-/m0/s1.

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

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one has a molecular weight of 487.57 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(methylamino)phenyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 140786753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).