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

C25H28F3N7O2Si — CID 140891205

IUPACN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)ccn1
InChIInChI=1S/C25H28F3N7O2Si/c1-16(36)30-21-14-17(8-10-29-21)31-22-18-9-11-35(15-37-12-13-38(2,3)4)24(18)34-23(33-22)19-6-5-7-20(32-19)25(26,27)28/h5-11,14H,12-13,15H2,1-4H3,(H2,29,30,31,33,34,36)
InChIKeyXRLNUHQJOXKEMJ-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.92
Rot. Bonds9

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

N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 140891205) has the molecular formula C25H28F3N7O2Si and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID140891205
Molecular FormulaC25H28F3N7O2Si
Molecular Weight543.63 g/mol
Exact Mass543.20
IUPAC NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)ccn1
InChIInChI=1S/C25H28F3N7O2Si/c1-16(36)30-21-14-17(8-10-29-21)31-22-18-9-11-35(15-37-12-13-38(2,3)4)24(18)34-23(33-22)19-6-5-7-20(32-19)25(26,27)28/h5-11,14H,12-13,15H2,1-4H3,(H2,29,30,31,33,34,36)
InChIKeyXRLNUHQJOXKEMJ-UHFFFAOYSA-N
XLogP5.92
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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 N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 140891205) is 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 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 N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)ccn1.
What is the InChIKey of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is XRLNUHQJOXKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2Si/c1-16(36)30-21-14-17(8-10-29-21)31-22-18-9-11-35(15-37-12-13-38(2,3)4)24(18)34-23(33-22)19-6-5-7-20(32-19)25(26,27)28/h5-11,14H,12-13,15H2,1-4H3,(H2,29,30,31,33,34,36).
What are the key properties of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
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 543.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 140891205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).