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

C34H36N14OSi — CID 87387711

IUPAC3-[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
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CC#N)c3)ncnc21.N#CCC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C20H25N7OSi.C14H11N7/c1-29(2,3)11-10-28-15-26-9-6-18-19(23-14-24-20(18)26)16-12-25-27(13-16)17(4-7-21)5-8-22;15-4-1-11(2-5-16)21-8-10(7-20-21)13-12-3-6-17-14(12)19-9-18-13/h6,9,12-14,17H,4-5,10-11,15H2,1-3H3;3,6-9,11H,1-2H2,(H,17,18,19)
InChIKeyVBBVVQPNUHJZAS-UHFFFAOYSA-N
MW684.85 g/mol
LogP6.17
Rot. Bonds13

About 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

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 (PubChem CID 87387711) has the molecular formula C34H36N14OSi and a molecular weight of 684.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID87387711
Molecular FormulaC34H36N14OSi
Molecular Weight684.85 g/mol
Exact Mass684.30
IUPAC Name3-[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
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CC#N)c3)ncnc21.N#CCC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C20H25N7OSi.C14H11N7/c1-29(2,3)11-10-28-15-26-9-6-18-19(23-14-24-20(18)26)16-12-25-27(13-16)17(4-7-21)5-8-22;15-4-1-11(2-5-16)21-8-10(7-20-21)13-12-3-6-17-14(12)19-9-18-13/h6,9,12-14,17H,4-5,10-11,15H2,1-3H3;3,6-9,11H,1-2H2,(H,17,18,19)
InChIKeyVBBVVQPNUHJZAS-UHFFFAOYSA-N
XLogP6.17
TPSA212.31 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CC#N)c3)ncnc21.N#CCC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 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?
The InChIKey is VBBVVQPNUHJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OSi.C14H11N7/c1-29(2,3)11-10-28-15-26-9-6-18-19(23-14-24-20(18)26)16-12-25-27(13-16)17(4-7-21)5-8-22;15-4-1-11(2-5-16)21-8-10(7-20-21)13-12-3-6-17-14(12)19-9-18-13/h6,9,12-14,17H,4-5,10-11,15H2,1-3H3;3,6-9,11H,1-2H2,(H,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 684.85 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87387711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).