[5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane

C31H40BBrFN5O4Si — CID 174105518

IUPAC[5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCc1ccnc(Oc2ccc(B3OC(C)(C)C(C)(Cc4c(Br)c5c(CO[Si](C)(C)C(C)(C)C)ncnc5n4C)O3)cc2F)n1
InChIInChI=1S/C31H40BBrFN5O4Si/c1-19-13-14-35-28(38-19)41-24-12-11-20(15-21(24)34)32-42-30(5,6)31(7,43-32)16-23-26(33)25-22(36-18-37-27(25)39(23)8)17-40-44(9,10)29(2,3)4/h11-15,18H,16-17H2,1-10H3
InChIKeySDVIBPYUECLCBS-UHFFFAOYSA-N
MW684.49 g/mol
LogP6.80
Rot. Bonds8

About [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane

[5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 174105518) has the molecular formula C31H40BBrFN5O4Si and a molecular weight of 684.49 g/mol. Its IUPAC name is [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID174105518
Molecular FormulaC31H40BBrFN5O4Si
Molecular Weight684.49 g/mol
Exact Mass683.21
IUPAC Name[5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCc1ccnc(Oc2ccc(B3OC(C)(C)C(C)(Cc4c(Br)c5c(CO[Si](C)(C)C(C)(C)C)ncnc5n4C)O3)cc2F)n1
InChIInChI=1S/C31H40BBrFN5O4Si/c1-19-13-14-35-28(38-19)41-24-12-11-20(15-21(24)34)32-42-30(5,6)31(7,43-32)16-23-26(33)25-22(36-18-37-27(25)39(23)8)17-40-44(9,10)29(2,3)4/h11-15,18H,16-17H2,1-10H3
InChIKeySDVIBPYUECLCBS-UHFFFAOYSA-N
XLogP6.80
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.49
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane (CID 174105518) is [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane is Cc1ccnc(Oc2ccc(B3OC(C)(C)C(C)(Cc4c(Br)c5c(CO[Si](C)(C)C(C)(C)C)ncnc5n4C)O3)cc2F)n1.
What is the InChIKey of [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is SDVIBPYUECLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BBrFN5O4Si/c1-19-13-14-35-28(38-19)41-24-12-11-20(15-21(24)34)32-42-30(5,6)31(7,43-32)16-23-26(33)25-22(36-18-37-27(25)39(23)8)17-40-44(9,10)29(2,3)4/h11-15,18H,16-17H2,1-10H3.
What are the key properties of [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane?
[5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 684.49 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-6-[[2-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174105518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).