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

C52H65N17O2Si2 — CID 87167716

IUPAC1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)N(C(CC#N)(C5CCNC5)n5cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn5)CC6)C4)c3)ncnc21
InChIInChI=1S/C52H65N17O2Si2/c1-72(2,3)23-21-70-35-65-18-11-42-46(58-33-60-49(42)65)39-27-62-68(31-39)45(7-14-53)38-9-17-64(30-38)51-44(25-55)48-37(26-57-51)10-20-67(48)52(13-15-54,41-8-16-56-29-41)69-32-40(28-63-69)47-43-12-19-66(50(43)61-34-59-47)36-71-22-24-73(4,5)6/h11-12,18-19,26-28,31-34,38,41,45,56H,7-10,13,16-17,20-24,29-30,35-36H2,1-6H3
InChIKeyDWZWCZOJVRZXHO-UHFFFAOYSA-N
MW1016.38 g/mol
LogP8.01
Rot. Bonds20

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

1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile (PubChem CID 87167716) has the molecular formula C52H65N17O2Si2 and a molecular weight of 1016.38 g/mol. Its IUPAC name is 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile
PubChem CID87167716
Molecular FormulaC52H65N17O2Si2
Molecular Weight1016.38 g/mol
Exact Mass1015.50
IUPAC Name1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)N(C(CC#N)(C5CCNC5)n5cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn5)CC6)C4)c3)ncnc21
InChIInChI=1S/C52H65N17O2Si2/c1-72(2,3)23-21-70-35-65-18-11-42-46(58-33-60-49(42)65)39-27-62-68(31-39)45(7-14-53)38-9-17-64(30-38)51-44(25-55)48-37(26-57-51)10-20-67(48)52(13-15-54,41-8-16-56-29-41)69-32-40(28-63-69)47-43-12-19-66(50(43)61-34-59-47)36-71-22-24-73(4,5)6/h11-12,18-19,26-28,31-34,38,41,45,56H,7-10,13,16-17,20-24,29-30,35-36H2,1-6H3
InChIKeyDWZWCZOJVRZXHO-UHFFFAOYSA-N
XLogP8.01
TPSA218.29 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.38
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile (CID 87167716) is 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ncc6c(c5C#N)N(C(CC#N)(C5CCNC5)n5cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn5)CC6)C4)c3)ncnc21.
What is the InChIKey of 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
The InChIKey is DWZWCZOJVRZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N17O2Si2/c1-72(2,3)23-21-70-35-65-18-11-42-46(58-33-60-49(42)65)39-27-62-68(31-39)45(7-14-53)38-9-17-64(30-38)51-44(25-55)48-37(26-57-51)10-20-67(48)52(13-15-54,41-8-16-56-29-41)69-32-40(28-63-69)47-43-12-19-66(50(43)61-34-59-47)36-71-22-24-73(4,5)6/h11-12,18-19,26-28,31-34,38,41,45,56H,7-10,13,16-17,20-24,29-30,35-36H2,1-6H3.
What are the key properties of 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile?
1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile has a molecular weight of 1016.38 g/mol, XLogP of 8.01, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-1-pyrrolidin-3-yl-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-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-dihydropyrrolo[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 87167716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).