3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C27H33ClN8OSi — CID 86647930

IUPAC3-[1-(6-chloro-2-pyridinyl)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(c5cccc(Cl)n5)C4)c3)ncnc21
InChIInChI=1S/C27H33ClN8OSi/c1-38(2,3)14-13-37-19-35-12-9-22-26(30-18-31-27(22)35)21-15-32-36(17-21)23(7-10-29)20-8-11-34(16-20)25-6-4-5-24(28)33-25/h4-6,9,12,15,17-18,20,23H,7-8,11,13-14,16,19H2,1-3H3
InChIKeyGCROHGGEPIQVHR-UHFFFAOYSA-N
MW549.16 g/mol
LogP5.64
Rot. Bonds10

About 3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 86647930) has the molecular formula C27H33ClN8OSi and a molecular weight of 549.16 g/mol. Its IUPAC name is 3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID86647930
Molecular FormulaC27H33ClN8OSi
Molecular Weight549.16 g/mol
Exact Mass548.22
IUPAC Name3-[1-(6-chloro-2-pyridinyl)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(c5cccc(Cl)n5)C4)c3)ncnc21
InChIInChI=1S/C27H33ClN8OSi/c1-38(2,3)14-13-37-19-35-12-9-22-26(30-18-31-27(22)35)21-15-32-36(17-21)23(7-10-29)20-8-11-34(16-20)25-6-4-5-24(28)33-25/h4-6,9,12,15,17-18,20,23H,7-8,11,13-14,16,19H2,1-3H3
InChIKeyGCROHGGEPIQVHR-UHFFFAOYSA-N
XLogP5.64
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.16
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 86647930) is 3-[1-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)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(c5cccc(Cl)n5)C4)c3)ncnc21.
What is the InChIKey of 3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is GCROHGGEPIQVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8OSi/c1-38(2,3)14-13-37-19-35-12-9-22-26(30-18-31-27(22)35)21-15-32-36(17-21)23(7-10-29)20-8-11-34(16-20)25-6-4-5-24(28)33-25/h4-6,9,12,15,17-18,20,23H,7-8,11,13-14,16,19H2,1-3H3.
What are the key properties of 3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 549.16 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 86647930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).