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

C29H42BClFN5O3Si — CID 174229721

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

2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 174229721) has the molecular formula C29H42BClFN5O3Si and a molecular weight of 602.04 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-fluoropyrimidin-4-yl]amino]cyclohexane-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-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
• PubChem CID: 174229721
• Molecular Formula: C29H42BClFN5O3Si
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.28
• IUPAC Name: 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
• SMILES: CC1(C)COB(c2c(Cl)cc(Nc3ncc(F)c(NC4CCCCC4C#N)n3)cc2CO[Si](C)(C)C(C)(C)C)OC1
• InChI: InChI=1S/C29H42BClFN5O3Si/c1-28(2,3)41(6,7)40-16-20-12-21(13-22(31)25(20)30-38-17-29(4,5)18-39-30)35-27-34-15-23(32)26(37-27)36-24-11-9-8-10-19(24)14-33/h12-13,15,19,24H,8-11,16-18H2,1-7H3,(H2,34,35,36,37)
• InChIKey: KNOOLAIRBCNQTD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 101.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	6.80
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-fluoropyrimidin-4-yl]amino]cyclohexane-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-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (CID 174229721) is 2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexane-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-fluoropyrimidin-4-yl]amino]cyclohexane-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-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is CC1(C)COB(c2c(Cl)cc(Nc3ncc(F)c(NC4CCCCC4C#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-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?

The InChIKey is KNOOLAIRBCNQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BClFN5O3Si/c1-28(2,3)41(6,7)40-16-20-12-21(13-22(31)25(20)30-38-17-29(4,5)18-39-30)35-27-34-15-23(32)26(37-27)36-24-11-9-8-10-19(24)14-33/h12-13,15,19,24H,8-11,16-18H2,1-7H3,(H2,34,35,36,37).

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-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?

2-[[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 602.04 g/mol, XLogP of 6.80, 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-fluoropyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 174229721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).