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

C54H56N18OS2Si — CID 87167821

IUPAC6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)SCC6)C4)c3)ncnc21.N#CCC(C1CCN(c2ncc3c(c2C#N)SCC3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C30H35N9OSSi.C24H21N9S/c1-42(2,3)13-11-40-20-38-10-6-24-27(34-19-35-29(24)38)23-16-36-39(18-23)26(4-8-31)22-5-9-37(17-22)30-25(14-32)28-21(15-33-30)7-12-41-28;25-5-1-20(33-13-17(11-31-33)21-18-2-6-27-23(18)30-14-29-21)16-3-7-32(12-16)24-19(9-26)22-15(10-28-24)4-8-34-22/h6,10,15-16,18-19,22,26H,4-5,7,9,11-13,17,20H2,1-3H3;2,6,10-11,13-14,16,20H,1,3-4,7-8,12H2,(H,27,29,30)
InChIKeyQEFGUYABPPZVOV-UHFFFAOYSA-N
MW1065.39 g/mol
LogP9.22
Rot. Bonds15

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

6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile (PubChem CID 87167821) has the molecular formula C54H56N18OS2Si and a molecular weight of 1065.39 g/mol. Its IUPAC name is 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile
PubChem CID87167821
Molecular FormulaC54H56N18OS2Si
Molecular Weight1065.39 g/mol
Exact Mass1064.41
IUPAC Name6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)SCC6)C4)c3)ncnc21.N#CCC(C1CCN(c2ncc3c(c2C#N)SCC3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C30H35N9OSSi.C24H21N9S/c1-42(2,3)13-11-40-20-38-10-6-24-27(34-19-35-29(24)38)23-16-36-39(18-23)26(4-8-31)22-5-9-37(17-22)30-25(14-32)28-21(15-33-30)7-12-41-28;25-5-1-20(33-13-17(11-31-33)21-18-2-6-27-23(18)30-14-29-21)16-3-7-32(12-16)24-19(9-26)22-15(10-28-24)4-8-34-22/h6,10,15-16,18-19,22,26H,4-5,7,9,11-13,17,20H2,1-3H3;2,6,10-11,13-14,16,20H,1,3-4,7-8,12H2,(H,27,29,30)
InChIKeyQEFGUYABPPZVOV-UHFFFAOYSA-N
XLogP9.22
TPSA244.57 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.39
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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'}

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

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Related Compounds

2-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-iodopyridine-3-carbonitrile
CID 68775135
3-[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-[1-[4-(dimethylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 87167747
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 66820913
3-[(1S)-3-(1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 59589079
3-[(3S)-1-[3-chloro-4-(difluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 173109935
3-[(3S)-pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[(3S)-1-([1,3]thiazolo[5,4-d]pyrimidin-5-yl)pyrrolidin-3-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
CID 173022068
3-[1-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66821637
2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 66820807
pyridine-4-carbonitrile;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 158300617
4,4,4-trifluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 57477649
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87569907

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile (CID 87167821) is 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)SCC6)C4)c3)ncnc21.N#CCC(C1CCN(c2ncc3c(c2C#N)SCC3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile?
The InChIKey is QEFGUYABPPZVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9OSSi.C24H21N9S/c1-42(2,3)13-11-40-20-38-10-6-24-27(34-19-35-29(24)38)23-16-36-39(18-23)26(4-8-31)22-5-9-37(17-22)30-25(14-32)28-21(15-33-30)7-12-41-28;25-5-1-20(33-13-17(11-31-33)21-18-2-6-27-23(18)30-14-29-21)16-3-7-32(12-16)24-19(9-26)22-15(10-28-24)4-8-34-22/h6,10,15-16,18-19,22,26H,4-5,7,9,11-13,17,20H2,1-3H3;2,6,10-11,13-14,16,20H,1,3-4,7-8,12H2,(H,27,29,30).
What are the key properties of 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile?
6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile has a molecular weight of 1065.39 g/mol, XLogP of 9.22, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,3-dihydrothieno[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-dihydrothieno[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 87167821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).