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

C₂₇H₂₆N₆O₄ — CID 154697863

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

5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 154697863) has the molecular formula C₂₇H₂₆N₆O₄ and a molecular weight of 498.54 g/mol. Its IUPAC name is 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 154697863
• Molecular Formula: C₂₇H₂₆N₆O₄
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C5CC5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C27H26N6O4/c1-27(2)20-12-17(10-11-18(20)25(35)36-27)29-26-28-13-19(24-31-22(33-37-24)16-8-9-16)23(32-26)30-21(14-34)15-6-4-3-5-7-15/h3-7,10-13,16,21,34H,8-9,14H2,1-2H3,(H2,28,29,30,32)/t21-/m1/s1
• InChIKey: NHLRQGPSAURBBL-OAQYLSRUSA-N
• XLogP: 4.70
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 154697863) is 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

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

The canonical SMILES for 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C5CC5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21.

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

The InChIKey is NHLRQGPSAURBBL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-27(2)20-12-17(10-11-18(20)25(35)36-27)29-26-28-13-19(24-31-22(33-37-24)16-8-9-16)23(32-26)30-21(14-34)15-6-4-3-5-7-15/h3-7,10-13,16,21,34H,8-9,14H2,1-2H3,(H2,28,29,30,32)/t21-/m1/s1.

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

5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 498.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 154697863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154697863 — identifiers, structure, computed properties (public domain)

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