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

C30H34N6O5 — CID 142587214

About 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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-(5-hydroxy-2-methylpentan-2-yl)-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 142587214) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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-(5-hydroxy-2-methylpentan-2-yl)-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: 142587214
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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: CC(C)(CCCO)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
• InChI: InChI=1S/C30H34N6O5/c1-29(2,13-8-14-37)27-35-25(41-36-27)21-16-31-28(34-24(21)33-23(17-38)18-9-6-5-7-10-18)32-19-11-12-20-22(15-19)30(3,4)40-26(20)39/h5-7,9-12,15-16,23,37-38H,8,13-14,17H2,1-4H3,(H2,31,32,33,34)/t23-/m1/s1
• InChIKey: YDJWWPVSDYYONP-HSZRJFAPSA-N
• XLogP: 4.87
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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-(5-hydroxy-2-methylpentan-2-yl)-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 142587214) is 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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-(5-hydroxy-2-methylpentan-2-yl)-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-(5-hydroxy-2-methylpentan-2-yl)-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 CC(C)(CCCO)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1.

What is the InChIKey of 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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 YDJWWPVSDYYONP-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-29(2,13-8-14-37)27-35-25(41-36-27)21-16-31-28(34-24(21)33-23(17-38)18-9-6-5-7-10-18)32-19-11-12-20-22(15-19)30(3,4)40-26(20)39/h5-7,9-12,15-16,23,37-38H,8,13-14,17H2,1-4H3,(H2,31,32,33,34)/t23-/m1/s1.

What are the key properties of 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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-(5-hydroxy-2-methylpentan-2-yl)-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 558.64 g/mol, XLogP of 4.87, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-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 142587214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).