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

C27H39FN6OSi — CID 142530149

IUPAC2-[[4-[(3S)-3-(4-fluoropiperidin-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)CC4)C3)ccnc21
InChIInChI=1S/C27H39FN6OSi/c1-36(2,3)14-13-35-20-34-18-24(21-15-29-19-30-16-21)26-25(6-9-31-27(26)34)33-10-4-5-23(17-33)32-11-7-22(28)8-12-32/h6,9,15-16,18-19,22-23H,4-5,7-8,10-14,17,20H2,1-3H3/t23-/m0/s1
InChIKeyHBXKRKBGXCJVGY-QHCPKHFHSA-N
MW510.73 g/mol
LogP5.21
Rot. Bonds8

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

2-[[4-[(3S)-3-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 142530149) has the molecular formula C27H39FN6OSi and a molecular weight of 510.73 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID142530149
Molecular FormulaC27H39FN6OSi
Molecular Weight510.73 g/mol
Exact Mass510.29
IUPAC Name2-[[4-[(3S)-3-(4-fluoropiperidin-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)CC4)C3)ccnc21
InChIInChI=1S/C27H39FN6OSi/c1-36(2,3)14-13-35-20-34-18-24(21-15-29-19-30-16-21)26-25(6-9-31-27(26)34)33-10-4-5-23(17-33)32-11-7-22(28)8-12-32/h6,9,15-16,18-19,22-23H,4-5,7-8,10-14,17,20H2,1-3H3/t23-/m0/s1
InChIKeyHBXKRKBGXCJVGY-QHCPKHFHSA-N
XLogP5.21
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.21
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-(4-fluoropiperidin-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-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 142530149) is 2-[[4-[(3S)-3-(4-fluoropiperidin-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-(4-fluoropiperidin-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-(4-fluoropiperidin-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)CC4)C3)ccnc21.
What is the InChIKey of 2-[[4-[(3S)-3-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is HBXKRKBGXCJVGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H39FN6OSi/c1-36(2,3)14-13-35-20-34-18-24(21-15-29-19-30-16-21)26-25(6-9-31-27(26)34)33-10-4-5-23(17-33)32-11-7-22(28)8-12-32/h6,9,15-16,18-19,22-23H,4-5,7-8,10-14,17,20H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-[[4-[(3S)-3-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[(3S)-3-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 510.73 g/mol, XLogP of 5.21, 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-(4-fluoropiperidin-1-yl)piperidin-1-yl]-3-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 142530149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).