2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C25H27ClF3N7O2Si — CID 140891219

IUPAC2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CCl)c3)nc(-c3cccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C25H27ClF3N7O2Si/c1-39(2,3)12-11-38-15-36-10-8-17-22(31-16-7-9-30-20(13-16)33-21(37)14-26)34-23(35-24(17)36)18-5-4-6-19(32-18)25(27,28)29/h4-10,13H,11-12,14-15H2,1-3H3,(H2,30,31,33,34,35,37)
InChIKeyVGDLMNDBZJVFIJ-UHFFFAOYSA-N
MW578.07 g/mol
LogP6.14
Rot. Bonds10

About 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 140891219) has the molecular formula C25H27ClF3N7O2Si and a molecular weight of 578.07 g/mol. Its IUPAC name is 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID140891219
Molecular FormulaC25H27ClF3N7O2Si
Molecular Weight578.07 g/mol
Exact Mass577.16
IUPAC Name2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CCl)c3)nc(-c3cccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C25H27ClF3N7O2Si/c1-39(2,3)12-11-38-15-36-10-8-17-22(31-16-7-9-30-20(13-16)33-21(37)14-26)34-23(35-24(17)36)18-5-4-6-19(32-18)25(27,28)29/h4-10,13H,11-12,14-15H2,1-3H3,(H2,30,31,33,34,35,37)
InChIKeyVGDLMNDBZJVFIJ-UHFFFAOYSA-N
XLogP6.14
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 140891219) is 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CCl)c3)nc(-c3cccc(C(F)(F)F)n3)nc21.
What is the InChIKey of 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is VGDLMNDBZJVFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2Si/c1-39(2,3)12-11-38-15-36-10-8-17-22(31-16-7-9-30-20(13-16)33-21(37)14-26)34-23(35-24(17)36)18-5-4-6-19(32-18)25(27,28)29/h4-10,13H,11-12,14-15H2,1-3H3,(H2,30,31,33,34,35,37).
What are the key properties of 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 578.07 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 140891219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).