2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile

C30H37N9O2Si — CID 91501695

IUPAC2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile
SMILESCOCc1ccnc(N2CCC([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N
InChIInChI=1S/C30H37N9O2Si/c1-40-19-23-6-10-33-30(26(23)15-32)37-11-7-22(17-37)27(5-9-31)39-18-24(16-36-39)28-25-8-12-38(29(25)35-20-34-28)21-41-13-14-42(2,3)4/h6,8,10,12,16,18,20,22,27H,5,7,11,13-14,17,19,21H2,1-4H3/t22?,27-/m0/s1
InChIKeyLJXCVQUYVWIKBL-ZUILJJEPSA-N
MW583.77 g/mol
LogP5.00
Rot. Bonds12

About 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile

2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile (PubChem CID 91501695) has the molecular formula C30H37N9O2Si and a molecular weight of 583.77 g/mol. Its IUPAC name is 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile
PubChem CID91501695
Molecular FormulaC30H37N9O2Si
Molecular Weight583.77 g/mol
Exact Mass583.28
IUPAC Name2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile
SMILESCOCc1ccnc(N2CCC([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N
InChIInChI=1S/C30H37N9O2Si/c1-40-19-23-6-10-33-30(26(23)15-32)37-11-7-22(17-37)27(5-9-31)39-18-24(16-36-39)28-25-8-12-38(29(25)35-20-34-28)21-41-13-14-42(2,3)4/h6,8,10,12,16,18,20,22,27H,5,7,11,13-14,17,19,21H2,1-4H3/t22?,27-/m0/s1
InChIKeyLJXCVQUYVWIKBL-ZUILJJEPSA-N
XLogP5.00
TPSA130.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile (CID 91501695) is 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile is COCc1ccnc(N2CCC([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N.
What is the InChIKey of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile?
The InChIKey is LJXCVQUYVWIKBL-ZUILJJEPSA-N. The full InChI is InChI=1S/C30H37N9O2Si/c1-40-19-23-6-10-33-30(26(23)15-32)37-11-7-22(17-37)27(5-9-31)39-18-24(16-36-39)28-25-8-12-38(29(25)35-20-34-28)21-41-13-14-42(2,3)4/h6,8,10,12,16,18,20,22,27H,5,7,11,13-14,17,19,21H2,1-4H3/t22?,27-/m0/s1.
What are the key properties of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile?
2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile has a molecular weight of 583.77 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(methoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 91501695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).