[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C29H34N4O4 — CID 67129006

About [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129006) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
• PubChem CID: 67129006
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1COc2cc(NCc3ccc(C)c(-c4c(C)nc(N5CCOCC5)nc4C)c3C)ccc21
• InChI: InChI=1S/C29H34N4O4/c1-17-6-7-22(15-30-23-8-9-24-25(14-23)36-16-26(24)37-21(5)34)18(2)27(17)28-19(3)31-29(32-20(28)4)33-10-12-35-13-11-33/h6-9,14,26,30H,10-13,15-16H2,1-5H3/t26-/m1/s1
• InChIKey: ZUEUNMPOJWJJOA-AREMUKBSSA-N
• XLogP: 4.82
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?

The IUPAC name of [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129006) is [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

What is the SMILES notation for [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?

The canonical SMILES for [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CC(=O)O[C@@H]1COc2cc(NCc3ccc(C)c(-c4c(C)nc(N5CCOCC5)nc4C)c3C)ccc21.

What is the InChIKey of [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?

The InChIKey is ZUEUNMPOJWJJOA-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-17-6-7-22(15-30-23-8-9-24-25(14-23)36-16-26(24)37-21(5)34)18(2)27(17)28-19(3)31-29(32-20(28)4)33-10-12-35-13-11-33/h6-9,14,26,30H,10-13,15-16H2,1-5H3/t26-/m1/s1.

What are the key properties of [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate?

[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 502.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).