2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone

C28H31N5O5 — CID 11649265

About 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone

2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 11649265) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 11649265
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone
• SMILES: COCC(=O)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4cc(C)on4)c(C)c3)c12
• InChI: InChI=1S/C28H31N5O5/c1-18-12-20(9-10-24(18)36-14-21-13-19(2)38-32-21)31-28-27-23(29-17-30-28)7-4-8-25(27)37-15-22-6-5-11-33(22)26(34)16-35-3/h4,7-10,12-13,17,22H,5-6,11,14-16H2,1-3H3,(H,29,30,31)/t22-/m1/s1
• InChIKey: IRZKLMHGGNMUIM-JOCHJYFZSA-N
• XLogP: 4.57
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 11649265) is 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone is COCC(=O)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4cc(C)on4)c(C)c3)c12.

What is the InChIKey of 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

The InChIKey is IRZKLMHGGNMUIM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-18-12-20(9-10-24(18)36-14-21-13-19(2)38-32-21)31-28-27-23(29-17-30-28)7-4-8-25(27)37-15-22-6-5-11-33(22)26(34)16-35-3/h4,7-10,12-13,17,22H,5-6,11,14-16H2,1-3H3,(H,29,30,31)/t22-/m1/s1.

What are the key properties of 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone?

2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 517.59 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[(2R)-2-[[4-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).