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

C24H25BN6O4 — CID 175817441

About (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-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-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol (PubChem CID 175817441) has the molecular formula C24H25BN6O4 and a molecular weight of 472.31 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-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-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
• PubChem CID: 175817441
• Molecular Formula: C24H25BN6O4
• Molecular Weight: 472.31 g/mol
• Exact Mass: 472.20
• IUPAC Name: (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
• SMILES: Cc1nnc(-c2cnc(Nc3ccc4c(n3)C(C)(C)OB4O)cc2N[C@H](CO)c2ccccc2)o1
• InChI: InChI=1S/C24H25BN6O4/c1-14-30-31-23(34-14)16-12-26-21(11-18(16)27-19(13-32)15-7-5-4-6-8-15)28-20-10-9-17-22(29-20)24(2,3)35-25(17)33/h4-12,19,32-33H,13H2,1-3H3,(H2,26,27,28,29)/t19-/m1/s1
• InChIKey: CSBLYMCGLLEMOV-LJQANCHMSA-N
• XLogP: 2.68
• TPSA: 138.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.31
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-b]pyridin-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-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol (CID 175817441) is (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-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-b]pyridin-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-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol is Cc1nnc(-c2cnc(Nc3ccc4c(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-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol?

The InChIKey is CSBLYMCGLLEMOV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25BN6O4/c1-14-30-31-23(34-14)16-12-26-21(11-18(16)27-19(13-32)15-7-5-4-6-8-15)28-20-10-9-17-22(29-20)24(2,3)35-25(17)33/h4-12,19,32-33H,13H2,1-3H3,(H2,26,27,28,29)/t19-/m1/s1.

What are the key properties of (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-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-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol has a molecular weight of 472.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 175817441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).