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

C31H41ClF4N6O4Si — CID 170590049

IUPAC[4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone
SMILESCOC1CC2(C1)CN(C(=O)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(N)cc1F)C2
InChIInChI=1S/C31H41ClF4N6O4Si/c1-18(6-7-46-24-10-20(22(33)11-23(24)37)28(43)42-15-30(16-42)12-19(13-30)44-2)38-26-25-21(31(34,35)36)14-41(27(25)40-29(32)39-26)17-45-8-9-47(3,4)5/h10-11,14,18-19H,6-9,12-13,15-17,37H2,1-5H3,(H,38,39,40)
InChIKeyZSVDSYAXYSSRHX-UHFFFAOYSA-N
MW701.24 g/mol
LogP6.66
Rot. Bonds13

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

[4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone (PubChem CID 170590049) has the molecular formula C31H41ClF4N6O4Si and a molecular weight of 701.24 g/mol. Its IUPAC name is [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name[4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone
PubChem CID170590049
Molecular FormulaC31H41ClF4N6O4Si
Molecular Weight701.24 g/mol
Exact Mass700.26
IUPAC Name[4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone
SMILESCOC1CC2(C1)CN(C(=O)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(N)cc1F)C2
InChIInChI=1S/C31H41ClF4N6O4Si/c1-18(6-7-46-24-10-20(22(33)11-23(24)37)28(43)42-15-30(16-42)12-19(13-30)44-2)38-26-25-21(31(34,35)36)14-41(27(25)40-29(32)39-26)17-45-8-9-47(3,4)5/h10-11,14,18-19H,6-9,12-13,15-17,37H2,1-5H3,(H,38,39,40)
InChIKeyZSVDSYAXYSSRHX-UHFFFAOYSA-N
XLogP6.66
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.24
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone (CID 170590049) is [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone is COC1CC2(C1)CN(C(=O)c1cc(OCCC(C)Nc3nc(Cl)nc4c3c(C(F)(F)F)cn4COCC[Si](C)(C)C)c(N)cc1F)C2.
What is the InChIKey of [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is ZSVDSYAXYSSRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClF4N6O4Si/c1-18(6-7-46-24-10-20(22(33)11-23(24)37)28(43)42-15-30(16-42)12-19(13-30)44-2)38-26-25-21(31(34,35)36)14-41(27(25)40-29(32)39-26)17-45-8-9-47(3,4)5/h10-11,14,18-19H,6-9,12-13,15-17,37H2,1-5H3,(H,38,39,40).
What are the key properties of [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
[4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 701.24 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluorophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 170590049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).