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

C24H18N8O3S — CID 78044014

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

8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78044014) has the molecular formula C24H18N8O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 78044014
• Molecular Formula: C24H18N8O3S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.12
• IUPAC Name: 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
• SMILES: COc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1
• InChI: InChI=1S/C24H18N8O3S/c1-13(30-21-20-22(28-11-27-21)36-12-29-20)17-8-14-4-3-5-16(15-9-25-24(34-2)26-10-15)19(14)23(33)32(17)18-6-7-35-31-18/h3-13H,1-2H3,(H,27,28,30)
• InChIKey: IIBNFPGPPJNXOB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 133.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78044014) is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

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

The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1.

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

The InChIKey is IIBNFPGPPJNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8O3S/c1-13(30-21-20-22(28-11-27-21)36-12-29-20)17-8-14-4-3-5-16(15-9-25-24(34-2)26-10-15)19(14)23(33)32(17)18-6-7-35-31-18/h3-13H,1-2H3,(H,27,28,30).

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

8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 498.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78044014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).