2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C26H37FN6OSi — CID 165156716

IUPAC2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(-c2cncnc2)c2c(N3CCC[C@H](N4CCC(F)C4)C3)ccnc21
InChIInChI=1S/C26H37FN6OSi/c1-35(2,3)12-11-34-19-33-17-23(20-13-28-18-29-14-20)25-24(6-8-30-26(25)33)32-9-4-5-22(16-32)31-10-7-21(27)15-31/h6,8,13-14,17-18,21-22H,4-5,7,9-12,15-16,19H2,1-3H3/t21?,22-/m0/s1
InChIKeyVMWISFIYKIZMKN-KEKNWZKVSA-N
MW496.71 g/mol
LogP4.82
Rot. Bonds8

About 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 165156716) has the molecular formula C26H37FN6OSi and a molecular weight of 496.71 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID165156716
Molecular FormulaC26H37FN6OSi
Molecular Weight496.71 g/mol
Exact Mass496.28
IUPAC Name2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(-c2cncnc2)c2c(N3CCC[C@H](N4CCC(F)C4)C3)ccnc21
InChIInChI=1S/C26H37FN6OSi/c1-35(2,3)12-11-34-19-33-17-23(20-13-28-18-29-14-20)25-24(6-8-30-26(25)33)32-9-4-5-22(16-32)31-10-7-21(27)15-31/h6,8,13-14,17-18,21-22H,4-5,7,9-12,15-16,19H2,1-3H3/t21?,22-/m0/s1
InChIKeyVMWISFIYKIZMKN-KEKNWZKVSA-N
XLogP4.82
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 165156716) is 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2cncnc2)c2c(N3CCC[C@H](N4CCC(F)C4)C3)ccnc21.
What is the InChIKey of 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is VMWISFIYKIZMKN-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H37FN6OSi/c1-35(2,3)12-11-34-19-33-17-23(20-13-28-18-29-14-20)25-24(6-8-30-26(25)33)32-9-4-5-22(16-32)31-10-7-21(27)15-31/h6,8,13-14,17-18,21-22H,4-5,7,9-12,15-16,19H2,1-3H3/t21?,22-/m0/s1.
What are the key properties of 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 496.71 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-3-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 165156716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).