2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C29H35F3N8O2Si — CID 140891199

IUPAC2-pyrrolidin-1-yl-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)CN4CCCC4)c3)nc(-c3cccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C29H35F3N8O2Si/c1-43(2,3)16-15-42-19-40-14-10-21-26(37-27(38-28(21)40)22-7-6-8-23(35-22)29(30,31)32)34-20-9-11-33-24(17-20)36-25(41)18-39-12-4-5-13-39/h6-11,14,17H,4-5,12-13,15-16,18-19H2,1-3H3,(H2,33,34,36,37,38,41)
InChIKeyYBSRJGGIEXUNBM-UHFFFAOYSA-N
MW612.73 g/mol
LogP6.00
Rot. Bonds11

About 2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 140891199) has the molecular formula C29H35F3N8O2Si and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-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-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID140891199
Molecular FormulaC29H35F3N8O2Si
Molecular Weight612.73 g/mol
Exact Mass612.26
IUPAC Name2-pyrrolidin-1-yl-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)CN4CCCC4)c3)nc(-c3cccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C29H35F3N8O2Si/c1-43(2,3)16-15-42-19-40-14-10-21-26(37-27(38-28(21)40)22-7-6-8-23(35-22)29(30,31)32)34-20-9-11-33-24(17-20)36-25(41)18-39-12-4-5-13-39/h6-11,14,17H,4-5,12-13,15-16,18-19H2,1-3H3,(H2,33,34,36,37,38,41)
InChIKeyYBSRJGGIEXUNBM-UHFFFAOYSA-N
XLogP6.00
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 2-pyrrolidin-1-yl-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-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 140891199) is 2-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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)CN4CCCC4)c3)nc(-c3cccc(C(F)(F)F)n3)nc21.
What is the InChIKey of 2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is YBSRJGGIEXUNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O2Si/c1-43(2,3)16-15-42-19-40-14-10-21-26(37-27(38-28(21)40)22-7-6-8-23(35-22)29(30,31)32)34-20-9-11-33-24(17-20)36-25(41)18-39-12-4-5-13-39/h6-11,14,17H,4-5,12-13,15-16,18-19H2,1-3H3,(H2,33,34,36,37,38,41).
What are the key properties of 2-pyrrolidin-1-yl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
2-pyrrolidin-1-yl-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 612.73 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-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 140891199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).