3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

C28H31BN4O3S — CID 176514138

About 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 176514138) has the molecular formula C28H31BN4O3S and a molecular weight of 514.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 176514138
• Molecular Formula: C28H31BN4O3S
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2c1SCCC2
• InChI: InChI=1S/C28H31BN4O3S/c1-17-14-19(16-30)15-18(2)23(17)34-25-24-22(8-7-13-37-24)32-26(33-25)31-21-11-9-20(10-12-21)29-35-27(3,4)28(5,6)36-29/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,32,33)
• InChIKey: AEVIQERAAASKCK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The IUPAC name of 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 176514138) is 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.

What is the SMILES notation for 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The canonical SMILES for 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2c1SCCC2.

What is the InChIKey of 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The InChIKey is AEVIQERAAASKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN4O3S/c1-17-14-19(16-30)15-18(2)23(17)34-25-24-22(8-7-13-37-24)32-26(33-25)31-21-11-9-20(10-12-21)29-35-27(3,4)28(5,6)36-29/h9-12,14-15H,7-8,13H2,1-6H3,(H,31,32,33).

What are the key properties of 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 514.46 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 176514138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).