(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol

C23H24BN7O4 — CID 175817225

About (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol

(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol (PubChem CID 175817225) has the molecular formula C23H24BN7O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 175817225
• Molecular Formula: C23H24BN7O4
• Molecular Weight: 473.30 g/mol
• Exact Mass: 473.20
• IUPAC Name: (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
• SMILES: Cc1nnc(-c2cnc(Nc3ncc4c(n3)C(C)(C)OB4O)cc2N[C@H](CO)c2ccccc2)o1
• InChI: InChI=1S/C23H24BN7O4/c1-13-30-31-21(34-13)15-10-25-19(9-17(15)27-18(12-32)14-7-5-4-6-8-14)28-22-26-11-16-20(29-22)23(2,3)35-24(16)33/h4-11,18,32-33H,12H2,1-3H3,(H2,25,26,27,28,29)/t18-/m1/s1
• InChIKey: UTXZOAKANOBVEG-GOSISDBHSA-N
• XLogP: 2.07
• TPSA: 151.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.30
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
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 (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol (CID 175817225) is (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol is Cc1nnc(-c2cnc(Nc3ncc4c(n3)C(C)(C)OB4O)cc2N[C@H](CO)c2ccccc2)o1.

What is the InChIKey of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

The InChIKey is UTXZOAKANOBVEG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24BN7O4/c1-13-30-31-21(34-13)15-10-25-19(9-17(15)27-18(12-32)14-7-5-4-6-8-14)28-22-26-11-16-20(29-22)23(2,3)35-24(16)33/h4-11,18,32-33H,12H2,1-3H3,(H2,25,26,27,28,29)/t18-/m1/s1.

What are the key properties of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol has a molecular weight of 473.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 175817225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).