2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde

C32H41ClF4N6O6Si — CID 174147143

IUPAC2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde
SMILESCOC1CC2(C1)CN(C(C=O)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C32H41ClF4N6O6Si/c1-19(38-28-27-22(32(35,36)37)14-41(29(27)40-30(33)39-28)18-48-8-9-50(3,4)5)6-7-49-26-10-21(23(34)11-24(26)43(45)46)25(15-44)42-16-31(17-42)12-20(13-31)47-2/h10-11,14-15,19-20,25H,6-9,12-13,16-18H2,1-5H3,(H,38,39,40)
InChIKeyWENZCRVVRQFNNN-UHFFFAOYSA-N
MW745.25 g/mol
LogP7.08
Rot. Bonds16

About 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde

2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde (PubChem CID 174147143) has the molecular formula C32H41ClF4N6O6Si and a molecular weight of 745.25 g/mol. Its IUPAC name is 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde
PubChem CID174147143
Molecular FormulaC32H41ClF4N6O6Si
Molecular Weight745.25 g/mol
Exact Mass744.25
IUPAC Name2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde
SMILESCOC1CC2(C1)CN(C(C=O)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C32H41ClF4N6O6Si/c1-19(38-28-27-22(32(35,36)37)14-41(29(27)40-30(33)39-28)18-48-8-9-50(3,4)5)6-7-49-26-10-21(23(34)11-24(26)43(45)46)25(15-44)42-16-31(17-42)12-20(13-31)47-2/h10-11,14-15,19-20,25H,6-9,12-13,16-18H2,1-5H3,(H,38,39,40)
InChIKeyWENZCRVVRQFNNN-UHFFFAOYSA-N
XLogP7.08
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.25
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde?
The IUPAC name of 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde (CID 174147143) is 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde.
What is the SMILES notation for 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde?
The canonical SMILES for 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde is COC1CC2(C1)CN(C(C=O)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c([N+](=O)[O-])cc1F)C2.
What is the InChIKey of 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde?
The InChIKey is WENZCRVVRQFNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClF4N6O6Si/c1-19(38-28-27-22(32(35,36)37)14-41(29(27)40-30(33)39-28)18-48-8-9-50(3,4)5)6-7-49-26-10-21(23(34)11-24(26)43(45)46)25(15-44)42-16-31(17-42)12-20(13-31)47-2/h10-11,14-15,19-20,25H,6-9,12-13,16-18H2,1-5H3,(H,38,39,40).
What are the key properties of 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde?
2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde has a molecular weight of 745.25 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde is sourced from PubChem (CID 174147143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).