4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C26H37N7O3Si — CID 67957320

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCC5(CC4)OCCO5)c3)ncnc21
InChIInChI=1S/C26H37N7O3Si/c1-37(2,3)15-14-34-20-32-9-5-23-24(28-19-29-25(23)32)21-16-30-33(17-21)22(4-8-27)18-31-10-6-26(7-11-31)35-12-13-36-26/h5,9,16-17,19,22H,4,6-7,10-15,18,20H2,1-3H3
InChIKeyYECNLAIBEFGFMI-UHFFFAOYSA-N
MW523.71 g/mol
LogP3.90
Rot. Bonds10

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 67957320) has the molecular formula C26H37N7O3Si and a molecular weight of 523.71 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID67957320
Molecular FormulaC26H37N7O3Si
Molecular Weight523.71 g/mol
Exact Mass523.27
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCC5(CC4)OCCO5)c3)ncnc21
InChIInChI=1S/C26H37N7O3Si/c1-37(2,3)15-14-34-20-32-9-5-23-24(28-19-29-25(23)32)21-16-30-33(17-21)22(4-8-27)18-31-10-6-26(7-11-31)35-12-13-36-26/h5,9,16-17,19,22H,4,6-7,10-15,18,20H2,1-3H3
InChIKeyYECNLAIBEFGFMI-UHFFFAOYSA-N
XLogP3.90
TPSA103.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 67957320) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCC5(CC4)OCCO5)c3)ncnc21.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is YECNLAIBEFGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3Si/c1-37(2,3)15-14-34-20-32-9-5-23-24(28-19-29-25(23)32)21-16-30-33(17-21)22(4-8-27)18-31-10-6-26(7-11-31)35-12-13-36-26/h5,9,16-17,19,22H,4,6-7,10-15,18,20H2,1-3H3.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 523.71 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 67957320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).