(2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol

C28H32BN5O5 — CID 175817654

About (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 175817654) has the molecular formula C28H32BN5O5 and a molecular weight of 529.41 g/mol. Its IUPAC name is (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 175817654
• Molecular Formula: C28H32BN5O5
• Molecular Weight: 529.41 g/mol
• Exact Mass: 529.25
• IUPAC Name: (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: CC1(C)OB(O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C28H32BN5O5/c1-27(2)21-14-19(8-9-22(21)29(36)39-27)31-26-30-15-20(25-34-28(17-38-25)10-12-37-13-11-28)24(33-26)32-23(16-35)18-6-4-3-5-7-18/h3-9,14-15,23,35-36H,10-13,16-17H2,1-2H3,(H2,30,31,32,33)/t23-/m1/s1
• InChIKey: VWEGIWOCQCTAAS-HSZRJFAPSA-N
• XLogP: 2.64
• TPSA: 130.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	2.64
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-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol (CID 175817654) is (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol is CC1(C)OB(O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)cc21.

What is the InChIKey of (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is VWEGIWOCQCTAAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32BN5O5/c1-27(2)21-14-19(8-9-22(21)29(36)39-27)31-26-30-15-20(25-34-28(17-38-25)10-12-37-13-11-28)24(33-26)32-23(16-35)18-6-4-3-5-7-18/h3-9,14-15,23,35-36H,10-13,16-17H2,1-2H3,(H2,30,31,32,33)/t23-/m1/s1.

What are the key properties of (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 529.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 175817654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).