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

C28H35FN8O2Si — CID 140891206

IUPACN-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CN4CCCC4)c3)nc(-c3cccc(F)n3)nc21
InChIInChI=1S/C28H35FN8O2Si/c1-40(2,3)16-15-39-19-37-14-10-21-26(34-27(35-28(21)37)22-7-6-8-23(29)32-22)31-20-9-11-30-24(17-20)33-25(38)18-36-12-4-5-13-36/h6-11,14,17H,4-5,12-13,15-16,18-19H2,1-3H3,(H2,30,31,33,34,35,38)
InChIKeyROTJRZPKEVYYMI-UHFFFAOYSA-N
MW562.73 g/mol
LogP5.12
Rot. Bonds11

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

N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 140891206) has the molecular formula C28H35FN8O2Si and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
PubChem CID140891206
Molecular FormulaC28H35FN8O2Si
Molecular Weight562.73 g/mol
Exact Mass562.26
IUPAC NameN-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CN4CCCC4)c3)nc(-c3cccc(F)n3)nc21
InChIInChI=1S/C28H35FN8O2Si/c1-40(2,3)16-15-39-19-37-14-10-21-26(34-27(35-28(21)37)22-7-6-8-23(29)32-22)31-20-9-11-30-24(17-20)33-25(38)18-36-12-4-5-13-36/h6-11,14,17H,4-5,12-13,15-16,18-19H2,1-3H3,(H2,30,31,33,34,35,38)
InChIKeyROTJRZPKEVYYMI-UHFFFAOYSA-N
XLogP5.12
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide (CID 140891206) is N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide is C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(NC(=O)CN4CCCC4)c3)nc(-c3cccc(F)n3)nc21.
What is the InChIKey of N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is ROTJRZPKEVYYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O2Si/c1-40(2,3)16-15-39-19-37-14-10-21-26(34-27(35-28(21)37)22-7-6-8-23(29)32-22)31-20-9-11-30-24(17-20)33-25(38)18-36-12-4-5-13-36/h6-11,14,17H,4-5,12-13,15-16,18-19H2,1-3H3,(H2,30,31,33,34,35,38).
What are the key properties of N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide?
N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 562.73 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 140891206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).