(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C51H48BrN7O6 — CID 157057336

About (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 157057336) has the molecular formula C51H48BrN7O6 and a molecular weight of 934.89 g/mol. Its IUPAC name is (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

• Compound Name: (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
• PubChem CID: 157057336
• Molecular Formula: C51H48BrN7O6
• Molecular Weight: 934.89 g/mol
• Exact Mass: 933.28
• IUPAC Name: (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
• SMILES: CC(C)(C)COc1ccc2c(c1Br)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.CC(C)(C)COc1ccc2c(c1C#N)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
• InChI: InChI=1S/C26H24N4O3.C25H24BrN3O3/c1-25(2,3)14-31-20-8-9-22-23(18(20)12-27)26(15-32-24(28)30-26)19-11-16(6-7-21(19)33-22)17-5-4-10-29-13-17;1-24(2,3)13-30-20-9-8-19-21(22(20)26)25(14-31-23(27)29-25)17-11-15(6-7-18(17)32-19)16-5-4-10-28-12-16/h4-11,13H,14-15H2,1-3H3,(H2,28,30);4-12H,13-14H2,1-3H3,(H2,27,29)/t26-;25-/m00/s1
• InChIKey: AAXKFIVYOOMYBF-HRILNBFKSA-N
• XLogP: 10.37
• TPSA: 181.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.89
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?

The IUPAC name of (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 157057336) is (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

What is the SMILES notation for (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?

The canonical SMILES for (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC(C)(C)COc1ccc2c(c1Br)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.CC(C)(C)COc1ccc2c(c1C#N)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.

What is the InChIKey of (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?

The InChIKey is AAXKFIVYOOMYBF-HRILNBFKSA-N. The full InChI is InChI=1S/C26H24N4O3.C25H24BrN3O3/c1-25(2,3)14-31-20-8-9-22-23(18(20)12-27)26(15-32-24(28)30-26)19-11-16(6-7-21(19)33-22)17-5-4-10-29-13-17;1-24(2,3)13-30-20-9-8-19-21(22(20)26)25(14-31-23(27)29-25)17-11-15(6-7-18(17)32-19)16-5-4-10-28-12-16/h4-11,13H,14-15H2,1-3H3,(H2,28,30);4-12H,13-14H2,1-3H3,(H2,27,29)/t26-;25-/m00/s1.

What are the key properties of (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?

(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 934.89 g/mol, XLogP of 10.37, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 157057336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).