2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C21H31FN6OSi — CID 66815567

IUPAC2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCNC4)c3)ncnc21
InChIInChI=1S/C21H31FN6OSi/c1-30(2,3)9-8-29-15-27-7-5-18-20(24-14-25-21(18)27)17-12-26-28(13-17)19(10-22)16-4-6-23-11-16/h5,7,12-14,16,19,23H,4,6,8-11,15H2,1-3H3/t16-,19?/m0/s1
InChIKeyDWDOKPPYXKGGGD-UCFFOFKASA-N
MW430.60 g/mol
LogP3.73
Rot. Bonds9

About 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 66815567) has the molecular formula C21H31FN6OSi and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID66815567
Molecular FormulaC21H31FN6OSi
Molecular Weight430.60 g/mol
Exact Mass430.23
IUPAC Name2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCNC4)c3)ncnc21
InChIInChI=1S/C21H31FN6OSi/c1-30(2,3)9-8-29-15-27-7-5-18-20(24-14-25-21(18)27)17-12-26-28(13-17)19(10-22)16-4-6-23-11-16/h5,7,12-14,16,19,23H,4,6,8-11,15H2,1-3H3/t16-,19?/m0/s1
InChIKeyDWDOKPPYXKGGGD-UCFFOFKASA-N
XLogP3.73
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 66815567) is 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCNC4)c3)ncnc21.
What is the InChIKey of 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is DWDOKPPYXKGGGD-UCFFOFKASA-N. The full InChI is InChI=1S/C21H31FN6OSi/c1-30(2,3)9-8-29-15-27-7-5-18-20(24-14-25-21(18)27)17-12-26-28(13-17)19(10-22)16-4-6-23-11-16/h5,7,12-14,16,19,23H,4,6,8-11,15H2,1-3H3/t16-,19?/m0/s1.
What are the key properties of 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 430.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 66815567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).