2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C28H36BrN5OSSi — CID 57477981

IUPAC2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5ccccc5Br)CC4)c3)ncnc21
InChIInChI=1S/C28H36BrN5OSSi/c1-37(2,3)15-14-35-20-33-13-12-24-27(30-19-31-28(24)33)22-16-32-34(17-22)23-10-8-21(9-11-23)18-36-26-7-5-4-6-25(26)29/h4-7,12-13,16-17,19,21,23H,8-11,14-15,18,20H2,1-3H3
InChIKeyQTOFSOSLJXLJTI-UHFFFAOYSA-N
MW598.69 g/mol
LogP7.89
Rot. Bonds10

About 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 57477981) has the molecular formula C28H36BrN5OSSi and a molecular weight of 598.69 g/mol. Its IUPAC name is 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID57477981
Molecular FormulaC28H36BrN5OSSi
Molecular Weight598.69 g/mol
Exact Mass597.16
IUPAC Name2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5ccccc5Br)CC4)c3)ncnc21
InChIInChI=1S/C28H36BrN5OSSi/c1-37(2,3)15-14-35-20-33-13-12-24-27(30-19-31-28(24)33)22-16-32-34(17-22)23-10-8-21(9-11-23)18-36-26-7-5-4-6-25(26)29/h4-7,12-13,16-17,19,21,23H,8-11,14-15,18,20H2,1-3H3
InChIKeyQTOFSOSLJXLJTI-UHFFFAOYSA-N
XLogP7.89
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 57477981) is 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSc5ccccc5Br)CC4)c3)ncnc21.
What is the InChIKey of 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is QTOFSOSLJXLJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrN5OSSi/c1-37(2,3)15-14-35-20-33-13-12-24-27(30-19-31-28(24)33)22-16-32-34(17-22)23-10-8-21(9-11-23)18-36-26-7-5-4-6-25(26)29/h4-7,12-13,16-17,19,21,23H,8-11,14-15,18,20H2,1-3H3.
What are the key properties of 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 598.69 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[4-[(2-bromophenyl)sulfanylmethyl]cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 57477981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).