8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C24H18N8O2S — CID 71235894

About 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71235894) has the molecular formula C24H18N8O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 71235894
• Molecular Formula: C24H18N8O2S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.13
• IUPAC Name: 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• SMILES: Cc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1
• InChI: InChI=1S/C24H18N8O2S/c1-13(30-22-21-23(28-11-27-22)35-12-29-21)18-8-15-4-3-5-17(16-9-25-14(2)26-10-16)20(15)24(33)32(18)19-6-7-34-31-19/h3-13H,1-2H3,(H,27,28,30)/t13-/m0/s1
• InChIKey: DCTPLAGDUZAMSY-ZDUSSCGKSA-N
• XLogP: 4.32
• TPSA: 124.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 71235894) is 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is Cc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1.

What is the InChIKey of 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is DCTPLAGDUZAMSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H18N8O2S/c1-13(30-22-21-23(28-11-27-22)35-12-29-21)18-8-15-4-3-5-17(16-9-25-14(2)26-10-16)20(15)24(33)32(18)19-6-7-34-31-19/h3-13H,1-2H3,(H,27,28,30)/t13-/m0/s1.

What are the key properties of 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?

8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 482.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71235894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).