2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol

C26H29BN6O5 — CID 175817301

About 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol

2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol (PubChem CID 175817301) has the molecular formula C26H29BN6O5 and a molecular weight of 516.37 g/mol. Its IUPAC name is 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol
• PubChem CID: 175817301
• Molecular Formula: C26H29BN6O5
• Molecular Weight: 516.37 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol
• SMILES: CC(C)(O)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OB4O)nc2N[C@H](CO)c2ccccc2)n1
• InChI: InChI=1S/C26H29BN6O5/c1-25(2,35)23-32-22(37-33-23)17-13-28-24(31-21(17)30-20(14-34)15-8-6-5-7-9-15)29-16-10-11-19-18(12-16)26(3,4)38-27(19)36/h5-13,20,34-36H,14H2,1-4H3,(H2,28,29,30,31)/t20-/m1/s1
• InChIKey: JKENTSAOIORESN-HXUWFJFHSA-N
• XLogP: 2.60
• TPSA: 158.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol (CID 175817301) is 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol.

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

The canonical SMILES for 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol is CC(C)(O)c1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OB4O)nc2N[C@H](CO)c2ccccc2)n1.

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

The InChIKey is JKENTSAOIORESN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29BN6O5/c1-25(2,35)23-32-22(37-33-23)17-13-28-24(31-21(17)30-20(14-34)15-8-6-5-7-9-15)29-16-10-11-19-18(12-16)26(3,4)38-27(19)36/h5-13,20,34-36H,14H2,1-4H3,(H2,28,29,30,31)/t20-/m1/s1.

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

2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol has a molecular weight of 516.37 g/mol, XLogP of 2.60, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-ol is sourced from PubChem (CID 175817301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).