3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C26H34N10OSi — CID 68774768

IUPAC3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ccnc(N)n5)C4)c3)ncnc21
InChIInChI=1S/C26H34N10OSi/c1-38(2,3)13-12-37-18-35-11-7-21-24(30-17-31-25(21)35)20-14-32-36(16-20)22(4-8-27)19-6-10-34(15-19)23-5-9-29-26(28)33-23/h5,7,9,11,14,16-17,19,22H,4,6,10,12-13,15,18H2,1-3H3,(H2,28,29,33)
InChIKeyYDFGYTNTRNIWHH-UHFFFAOYSA-N
MW530.71 g/mol
LogP3.96
Rot. Bonds10

About 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 68774768) has the molecular formula C26H34N10OSi and a molecular weight of 530.71 g/mol. Its IUPAC name is 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID68774768
Molecular FormulaC26H34N10OSi
Molecular Weight530.71 g/mol
Exact Mass530.27
IUPAC Name3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ccnc(N)n5)C4)c3)ncnc21
InChIInChI=1S/C26H34N10OSi/c1-38(2,3)13-12-37-18-35-11-7-21-24(30-17-31-25(21)35)20-14-32-36(16-20)22(4-8-27)19-6-10-34(15-19)23-5-9-29-26(28)33-23/h5,7,9,11,14,16-17,19,22H,4,6,10,12-13,15,18H2,1-3H3,(H2,28,29,33)
InChIKeyYDFGYTNTRNIWHH-UHFFFAOYSA-N
XLogP3.96
TPSA136.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 53.96
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 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 68774768) is 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ccnc(N)n5)C4)c3)ncnc21.
What is the InChIKey of 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is YDFGYTNTRNIWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10OSi/c1-38(2,3)13-12-37-18-35-11-7-21-24(30-17-31-25(21)35)20-14-32-36(16-20)22(4-8-27)19-6-10-34(15-19)23-5-9-29-26(28)33-23/h5,7,9,11,14,16-17,19,22H,4,6,10,12-13,15,18H2,1-3H3,(H2,28,29,33).
What are the key properties of 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 530.71 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 68774768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).