3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one

C24H19N9O2 — CID 123180340

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one (PubChem CID 123180340) has the molecular formula C24H19N9O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
• PubChem CID: 123180340
• Molecular Formula: C24H19N9O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.17
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)nc3)c2c(=O)n1-c1ccon1
• InChI: InChI=1S/C24H19N9O2/c1-13(30-22-18(26-3)12-29-24(25)31-22)19-9-15-5-4-6-17(16-10-27-14(2)28-11-16)21(15)23(34)33(19)20-7-8-35-32-20/h4-13H,1-2H3,(H3,25,29,30,31)/t13-/m0/s1
• InChIKey: LFEAFXKNMJXNGC-ZDUSSCGKSA-N
• XLogP: 3.84
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one (CID 123180340) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one.

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

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)nc3)c2c(=O)n1-c1ccon1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one?

The InChIKey is LFEAFXKNMJXNGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19N9O2/c1-13(30-22-18(26-3)12-29-24(25)31-22)19-9-15-5-4-6-17(16-10-27-14(2)28-11-16)21(15)23(34)33(19)20-7-8-35-32-20/h4-13H,1-2H3,(H3,25,29,30,31)/t13-/m0/s1.

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

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one has a molecular weight of 465.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one is sourced from PubChem (CID 123180340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).