(2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol

C26H29BN6O4 — CID 172695824

About (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 172695824) has the molecular formula C26H29BN6O4 and a molecular weight of 500.37 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 172695824
• Molecular Formula: C26H29BN6O4
• Molecular Weight: 500.37 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: CCOB1OC(C)(C)c2cc(Nc3ncc(-c4nnc(C)o4)c(N[C@H](CO)c4ccccc4)n3)ccc21
• InChI: InChI=1S/C26H29BN6O4/c1-5-35-27-21-12-11-18(13-20(21)26(3,4)37-27)29-25-28-14-19(24-33-32-16(2)36-24)23(31-25)30-22(15-34)17-9-7-6-8-10-17/h6-14,22,34H,5,15H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1
• InChIKey: CHPWLDGQSYQZAG-JOCHJYFZSA-N
• XLogP: 3.72
• TPSA: 127.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol (CID 172695824) is (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol is CCOB1OC(C)(C)c2cc(Nc3ncc(-c4nnc(C)o4)c(N[C@H](CO)c4ccccc4)n3)ccc21.

What is the InChIKey of (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is CHPWLDGQSYQZAG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29BN6O4/c1-5-35-27-21-12-11-18(13-20(21)26(3,4)37-27)29-25-28-14-19(24-33-32-16(2)36-24)23(31-25)30-22(15-34)17-9-7-6-8-10-17/h6-14,22,34H,5,15H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1.

What are the key properties of (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 500.37 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1-ethoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 172695824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).