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

C25H28BrF2N5OSi — CID 57478004

IUPAC2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC=C(F)F)c4cccc(Br)c4)c3)ncnc21
InChIInChI=1S/C25H28BrF2N5OSi/c1-35(2,3)12-11-34-17-32-10-9-21-24(29-16-30-25(21)32)19-14-31-33(15-19)22(7-8-23(27)28)18-5-4-6-20(26)13-18/h4-6,8-10,13-16,22H,7,11-12,17H2,1-3H3
InChIKeyIZQLUOURQKDDKM-UHFFFAOYSA-N
MW560.52 g/mol
LogP7.13
Rot. Bonds10

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

2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 57478004) has the molecular formula C25H28BrF2N5OSi and a molecular weight of 560.52 g/mol. Its IUPAC name is 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID57478004
Molecular FormulaC25H28BrF2N5OSi
Molecular Weight560.52 g/mol
Exact Mass559.12
IUPAC Name2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC=C(F)F)c4cccc(Br)c4)c3)ncnc21
InChIInChI=1S/C25H28BrF2N5OSi/c1-35(2,3)12-11-34-17-32-10-9-21-24(29-16-30-25(21)32)19-14-31-33(15-19)22(7-8-23(27)28)18-5-4-6-20(26)13-18/h4-6,8-10,13-16,22H,7,11-12,17H2,1-3H3
InChIKeyIZQLUOURQKDDKM-UHFFFAOYSA-N
XLogP7.13
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 57478004) is 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC=C(F)F)c4cccc(Br)c4)c3)ncnc21.
What is the InChIKey of 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is IZQLUOURQKDDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF2N5OSi/c1-35(2,3)12-11-34-17-32-10-9-21-24(29-16-30-25(21)32)19-14-31-33(15-19)22(7-8-23(27)28)18-5-4-6-20(26)13-18/h4-6,8-10,13-16,22H,7,11-12,17H2,1-3H3.
What are the key properties of 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 560.52 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[1-(3-bromophenyl)-4,4-difluorobut-3-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 57478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).