5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one

C27H25FN4O3S — CID 150109960

About 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one

5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one (PubChem CID 150109960) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one
• PubChem CID: 150109960
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one
• SMILES: CCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)ccc1-c1cc(=O)[nH]o1
• InChI: InChI=1S/C27H25FN4O3S/c1-4-34-23-10-17(5-6-20(23)24-13-26(33)32-35-24)22-12-25(31-14-30-22)29-8-7-19-16(3)36-27-15(2)9-18(28)11-21(19)27/h5-6,9-14H,4,7-8H2,1-3H3,(H,32,33)(H,29,30,31)
• InChIKey: DXAOHJNLQQQCLK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one?

The IUPAC name of 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one (CID 150109960) is 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one.

What is the SMILES notation for 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one?

The canonical SMILES for 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one is CCOc1cc(-c2cc(NCCc3c(C)sc4c(C)cc(F)cc34)ncn2)ccc1-c1cc(=O)[nH]o1.

What is the InChIKey of 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one?

The InChIKey is DXAOHJNLQQQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-4-34-23-10-17(5-6-20(23)24-13-26(33)32-35-24)22-12-25(31-14-30-22)29-8-7-19-16(3)36-27-15(2)9-18(28)11-21(19)27/h5-6,9-14H,4,7-8H2,1-3H3,(H,32,33)(H,29,30,31).

What are the key properties of 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one?

5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one has a molecular weight of 504.59 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2-oxazol-3-one is sourced from PubChem (CID 150109960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).