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

C31H39ClF4N6O6Si — CID 170590041

IUPAC[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(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+](=O)[O-])cc1F)C2
InChIInChI=1S/C31H39ClF4N6O6Si/c1-18(37-26-25-21(31(34,35)36)14-40(27(25)39-29(32)38-26)17-47-8-9-49(3,4)5)6-7-48-24-10-20(22(33)11-23(24)42(44)45)28(43)41-15-30(16-41)12-19(13-30)46-2/h10-11,14,18-19H,6-9,12-13,15-17H2,1-5H3,(H,37,38,39)
InChIKeyCZNUBUNPMXVUEL-UHFFFAOYSA-N
MW731.22 g/mol
LogP6.98
Rot. Bonds14

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

[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone (PubChem CID 170590041) has the molecular formula C31H39ClF4N6O6Si and a molecular weight of 731.22 g/mol. Its IUPAC name is [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone
PubChem CID170590041
Molecular FormulaC31H39ClF4N6O6Si
Molecular Weight731.22 g/mol
Exact Mass730.23
IUPAC Name[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(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+](=O)[O-])cc1F)C2
InChIInChI=1S/C31H39ClF4N6O6Si/c1-18(37-26-25-21(31(34,35)36)14-40(27(25)39-29(32)38-26)17-47-8-9-49(3,4)5)6-7-48-24-10-20(22(33)11-23(24)42(44)45)28(43)41-15-30(16-41)12-19(13-30)46-2/h10-11,14,18-19H,6-9,12-13,15-17H2,1-5H3,(H,37,38,39)
InChIKeyCZNUBUNPMXVUEL-UHFFFAOYSA-N
XLogP6.98
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.22
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone (CID 170590041) is [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(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+](=O)[O-])cc1F)C2.
What is the InChIKey of [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is CZNUBUNPMXVUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF4N6O6Si/c1-18(37-26-25-21(31(34,35)36)14-40(27(25)39-29(32)38-26)17-47-8-9-49(3,4)5)6-7-48-24-10-20(22(33)11-23(24)42(44)45)28(43)41-15-30(16-41)12-19(13-30)46-2/h10-11,14,18-19H,6-9,12-13,15-17H2,1-5H3,(H,37,38,39).
What are the key properties of [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone?
[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 731.22 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 170590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).