2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H38N8O2Si — CID 58431399

IUPAC2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCO[C@H]1CNCC[C@H]1N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C26H38N8O2Si/c1-35-23-14-28-9-5-22(23)33-16-26(17-33,7-8-27)34-15-20(13-31-34)24-21-6-10-32(25(21)30-18-29-24)19-36-11-12-37(2,3)4/h6,10,13,15,18,22-23,28H,5,7,9,11-12,14,16-17,19H2,1-4H3/t22-,23+/m1/s1
InChIKeyZZRXUIIJOWPBJI-PKTZIBPZSA-N
MW522.73 g/mol
LogP2.91
Rot. Bonds10

About 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431399) has the molecular formula C26H38N8O2Si and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431399
Molecular FormulaC26H38N8O2Si
Molecular Weight522.73 g/mol
Exact Mass522.29
IUPAC Name2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCO[C@H]1CNCC[C@H]1N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C26H38N8O2Si/c1-35-23-14-28-9-5-22(23)33-16-26(17-33,7-8-27)34-15-20(13-31-34)24-21-6-10-32(25(21)30-18-29-24)19-36-11-12-37(2,3)4/h6,10,13,15,18,22-23,28H,5,7,9,11-12,14,16-17,19H2,1-4H3/t22-,23+/m1/s1
InChIKeyZZRXUIIJOWPBJI-PKTZIBPZSA-N
XLogP2.91
TPSA106.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431399) is 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CO[C@H]1CNCC[C@H]1N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.
What is the InChIKey of 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is ZZRXUIIJOWPBJI-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H38N8O2Si/c1-35-23-14-28-9-5-22(23)33-16-26(17-33,7-8-27)34-15-20(13-31-34)24-21-6-10-32(25(21)30-18-29-24)19-36-11-12-37(2,3)4/h6,10,13,15,18,22-23,28H,5,7,9,11-12,14,16-17,19H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 522.73 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).