2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

C29H40BClF3N5O3Si — CID 174229566

About 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile (PubChem CID 174229566) has the molecular formula C29H40BClF3N5O3Si and a molecular weight of 638.02 g/mol. Its IUPAC name is 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
• PubChem CID: 174229566
• Molecular Formula: C29H40BClF3N5O3Si
• Molecular Weight: 638.02 g/mol
• Exact Mass: 637.26
• IUPAC Name: 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
• SMILES: CC1(C)COB(c2c(Cl)cc(Nc3ncc(C(F)(F)F)c(NC4CCCC4C#N)n3)cc2CO[Si](C)(C)C(C)(C)C)OC1
• InChI: InChI=1S/C29H40BClF3N5O3Si/c1-27(2,3)43(6,7)42-15-19-11-20(12-22(31)24(19)30-40-16-28(4,5)17-41-30)37-26-36-14-21(29(32,33)34)25(39-26)38-23-10-8-9-18(23)13-35/h11-12,14,18,23H,8-10,15-17H2,1-7H3,(H2,36,37,38,39)
• InChIKey: FJDKGAVVKJVBRE-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 101.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.02
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
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 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile?

The IUPAC name of 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile (CID 174229566) is 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile.

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

The canonical SMILES for 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile is CC1(C)COB(c2c(Cl)cc(Nc3ncc(C(F)(F)F)c(NC4CCCC4C#N)n3)cc2CO[Si](C)(C)C(C)(C)C)OC1.

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

The InChIKey is FJDKGAVVKJVBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BClF3N5O3Si/c1-27(2,3)43(6,7)42-15-19-11-20(12-22(31)24(19)30-40-16-28(4,5)17-41-30)37-26-36-14-21(29(32,33)34)25(39-26)38-23-10-8-9-18(23)13-35/h11-12,14,18,23H,8-10,15-17H2,1-7H3,(H2,36,37,38,39).

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

2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile has a molecular weight of 638.02 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 174229566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).