5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

C₂₅H₂₄N₆O₄ — CID 142587284

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 142587284) has the molecular formula C₂₅H₂₄N₆O₄ and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 142587284
• Molecular Formula: C₂₅H₂₄N₆O₄
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.19
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: Cc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
• InChI: InChI=1S/C25H24N6O4/c1-14-27-22(35-31-14)18-12-26-24(30-21(18)29-20(13-32)15-7-5-4-6-8-15)28-16-9-10-17-19(11-16)25(2,3)34-23(17)33/h4-12,20,32H,13H2,1-3H3,(H2,26,28,29,30)/t20-/m1/s1
• InChIKey: YAPIPGOLZSTISM-HXUWFJFHSA-N
• XLogP: 4.13
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 142587284) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is Cc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1.

What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The InChIKey is YAPIPGOLZSTISM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-14-27-22(35-31-14)18-12-26-24(30-21(18)29-20(13-32)15-7-5-4-6-8-15)28-16-9-10-17-19(11-16)25(2,3)34-23(17)33/h4-12,20,32H,13H2,1-3H3,(H2,26,28,29,30)/t20-/m1/s1.

What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 472.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 142587284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142587284 — identifiers, structure, computed properties (public domain)

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