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

C₂₉H₂₅N₇O₄ — CID 162670276

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-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-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 162670276) has the molecular formula C₂₉H₂₅N₇O₄ and a molecular weight of 535.56 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-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-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 162670276
• Molecular Formula: C₂₉H₂₅N₇O₄
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.20
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(-c5ccncc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C29H25N7O4/c1-29(2)22-14-19(8-9-20(22)27(38)39-29)32-28-31-15-21(26-34-24(36-40-26)18-10-12-30-13-11-18)25(35-28)33-23(16-37)17-6-4-3-5-7-17/h3-15,23,37H,16H2,1-2H3,(H2,31,32,33,35)/t23-/m1/s1
• InChIKey: AIFRAZQXNNPZBV-HSZRJFAPSA-N
• XLogP: 4.88
• TPSA: 148.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-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-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 162670276) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(-c5ccncc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21.

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

The InChIKey is AIFRAZQXNNPZBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25N7O4/c1-29(2)22-14-19(8-9-20(22)27(38)39-29)32-28-31-15-21(26-34-24(36-40-26)18-10-12-30-13-11-18)25(35-28)33-23(16-37)17-6-4-3-5-7-17/h3-15,23,37H,16H2,1-2H3,(H2,31,32,33,35)/t23-/m1/s1.

What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-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-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 535.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 162670276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162670276 — identifiers, structure, computed properties (public domain)

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