(3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile

C30H43BF3N5O4Si — CID 171441532

About (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile

(3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 171441532) has the molecular formula C30H43BF3N5O4Si and a molecular weight of 633.60 g/mol. Its IUPAC name is (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
• PubChem CID: 171441532
• Molecular Formula: C30H43BF3N5O4Si
• Molecular Weight: 633.60 g/mol
• Exact Mass: 633.31
• IUPAC Name: (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
• SMILES: Cc1cnc(Nc2cc(CO[Si](C)(C)C(C)(C)C)c(B3OCC(C)(C)CO3)c(C(F)(F)F)c2)nc1N[C@H]1COCCC1C#N
• InChI: InChI=1S/C30H43BF3N5O4Si/c1-19-14-36-27(39-26(19)38-24-16-40-10-9-20(24)13-35)37-22-11-21(15-43-44(7,8)28(2,3)4)25(23(12-22)30(32,33)34)31-41-17-29(5,6)18-42-31/h11-12,14,20,24H,9-10,15-18H2,1-8H3,(H2,36,37,38,39)/t20?,24-/m0/s1
• InChIKey: GEXYOZFFPJREPN-JWIMYKKASA-N
• XLogP: 6.18
• TPSA: 110.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

The IUPAC name of (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 171441532) is (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

What is the SMILES notation for (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

The canonical SMILES for (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is Cc1cnc(Nc2cc(CO[Si](C)(C)C(C)(C)C)c(B3OCC(C)(C)CO3)c(C(F)(F)F)c2)nc1N[C@H]1COCCC1C#N.

What is the InChIKey of (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

The InChIKey is GEXYOZFFPJREPN-JWIMYKKASA-N. The full InChI is InChI=1S/C30H43BF3N5O4Si/c1-19-14-36-27(39-26(19)38-24-16-40-10-9-20(24)13-35)37-22-11-21(15-43-44(7,8)28(2,3)4)25(23(12-22)30(32,33)34)31-41-17-29(5,6)18-42-31/h11-12,14,20,24H,9-10,15-18H2,1-8H3,(H2,36,37,38,39)/t20?,24-/m0/s1.

What are the key properties of (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

(3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 633.60 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 171441532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).