6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile

C30H36N10OSi — CID 66820874

IUPAC6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)NCC6)C4)c3)ncnc21
InChIInChI=1S/C30H36N10OSi/c1-42(2,3)13-12-41-20-39-11-7-24-28(35-19-36-29(24)39)23-16-37-40(18-23)26(4-8-31)22-6-10-38(17-22)30-25(14-32)27-21(15-34-30)5-9-33-27/h7,11,15-16,18-19,22,26,33H,4-6,9-10,12-13,17,20H2,1-3H3
InChIKeyIXFRXTQFJILMPW-UHFFFAOYSA-N
MW580.77 g/mol
LogP4.82
Rot. Bonds10

About 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile

6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile (PubChem CID 66820874) has the molecular formula C30H36N10OSi and a molecular weight of 580.77 g/mol. Its IUPAC name is 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile
PubChem CID66820874
Molecular FormulaC30H36N10OSi
Molecular Weight580.77 g/mol
Exact Mass580.28
IUPAC Name6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)NCC6)C4)c3)ncnc21
InChIInChI=1S/C30H36N10OSi/c1-42(2,3)13-12-41-20-39-11-7-24-28(35-19-36-29(24)39)23-16-37-40(18-23)26(4-8-31)22-6-10-38(17-22)30-25(14-32)27-21(15-34-30)5-9-33-27/h7,11,15-16,18-19,22,26,33H,4-6,9-10,12-13,17,20H2,1-3H3
InChIKeyIXFRXTQFJILMPW-UHFFFAOYSA-N
XLogP4.82
TPSA133.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
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 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile (CID 66820874) is 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)NCC6)C4)c3)ncnc21.
What is the InChIKey of 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
The InChIKey is IXFRXTQFJILMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10OSi/c1-42(2,3)13-12-41-20-39-11-7-24-28(35-19-36-29(24)39)23-16-37-40(18-23)26(4-8-31)22-6-10-38(17-22)30-25(14-32)27-21(15-34-30)5-9-33-27/h7,11,15-16,18-19,22,26,33H,4-6,9-10,12-13,17,20H2,1-3H3.
What are the key properties of 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile has a molecular weight of 580.77 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 66820874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).