2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone

C22H26ClN5O3S — CID 3865507

About 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone

2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone (PubChem CID 3865507) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
• PubChem CID: 3865507
• Molecular Formula: C22H26ClN5O3S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
• SMILES: Cc1cc(OCC2CN(C(=O)Cn3ccc(-c4ccc(Cl)s4)n3)CCO2)nc(C(C)C)n1
• InChI: InChI=1S/C22H26ClN5O3S/c1-14(2)22-24-15(3)10-20(25-22)31-13-16-11-27(8-9-30-16)21(29)12-28-7-6-17(26-28)18-4-5-19(23)32-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3
• InChIKey: AERJBLZNKJVQOQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?

The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone (CID 3865507) is 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone.

What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?

The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone is Cc1cc(OCC2CN(C(=O)Cn3ccc(-c4ccc(Cl)s4)n3)CCO2)nc(C(C)C)n1.

What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?

The InChIKey is AERJBLZNKJVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-14(2)22-24-15(3)10-20(25-22)31-13-16-11-27(8-9-30-16)21(29)12-28-7-6-17(26-28)18-4-5-19(23)32-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3.

What are the key properties of 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone?

2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone has a molecular weight of 476.00 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 3865507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).