N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H23ClF4N6OSi — CID 140891188

IUPACN-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(Cl)c3F)nc(-c3cccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C23H23ClF4N6OSi/c1-36(2,3)12-11-35-13-34-10-8-14-20(31-15-7-9-29-19(24)18(15)25)32-21(33-22(14)34)16-5-4-6-17(30-16)23(26,27)28/h4-10H,11-13H2,1-3H3,(H,29,31,32,33)
InChIKeyCHDOOEBCIZOMLV-UHFFFAOYSA-N
MW539.01 g/mol
LogP6.76
Rot. Bonds8

About N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 140891188) has the molecular formula C23H23ClF4N6OSi and a molecular weight of 539.01 g/mol. Its IUPAC name is N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID140891188
Molecular FormulaC23H23ClF4N6OSi
Molecular Weight539.01 g/mol
Exact Mass538.13
IUPAC NameN-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(Cl)c3F)nc(-c3cccc(C(F)(F)F)n3)nc21
InChIInChI=1S/C23H23ClF4N6OSi/c1-36(2,3)12-11-35-13-34-10-8-14-20(31-15-7-9-29-19(24)18(15)25)32-21(33-22(14)34)16-5-4-6-17(30-16)23(26,27)28/h4-10H,11-13H2,1-3H3,(H,29,31,32,33)
InChIKeyCHDOOEBCIZOMLV-UHFFFAOYSA-N
XLogP6.76
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 140891188) is N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(Cl)c3F)nc(-c3cccc(C(F)(F)F)n3)nc21.
What is the InChIKey of N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CHDOOEBCIZOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N6OSi/c1-36(2,3)12-11-35-13-34-10-8-14-20(31-15-7-9-29-19(24)18(15)25)32-21(33-22(14)34)16-5-4-6-17(30-16)23(26,27)28/h4-10H,11-13H2,1-3H3,(H,29,31,32,33).
What are the key properties of N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 539.01 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 140891188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).