3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one

C24H19N9O3 — CID 123905215

About 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one

3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one (PubChem CID 123905215) has the molecular formula C24H19N9O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
• PubChem CID: 123905215
• Molecular Formula: C24H19N9O3
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
• SMILES: [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccon1
• InChI: InChI=1S/C24H19N9O3/c1-13(31-22-20(26-2)21(25)29-12-30-22)17-9-14-5-4-6-16(15-10-27-24(35-3)28-11-15)19(14)23(34)33(17)18-7-8-36-32-18/h4-13H,1,3H3,(H3,25,29,30,31)/t13-/m0/s1
• InChIKey: NWSJHFNNHDPRFI-ZDUSSCGKSA-N
• XLogP: 3.54
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one (CID 123905215) is 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccon1.

What is the InChIKey of 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one?

The InChIKey is NWSJHFNNHDPRFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19N9O3/c1-13(31-22-20(26-2)21(25)29-12-30-22)17-9-14-5-4-6-16(15-10-27-24(35-3)28-11-15)19(14)23(34)33(17)18-7-8-36-32-18/h4-13H,1,3H3,(H3,25,29,30,31)/t13-/m0/s1.

What are the key properties of 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one?

3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one has a molecular weight of 481.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one is sourced from PubChem (CID 123905215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).