N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H25BrF2N6OSi — CID 140891218

IUPACN-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(Br)c3)nc(-c3cccc(C(F)F)n3)nc21
InChIInChI=1S/C23H25BrF2N6OSi/c1-34(2,3)12-11-33-14-32-10-8-16-21(28-15-7-9-27-19(24)13-15)30-22(31-23(16)32)18-6-4-5-17(29-18)20(25)26/h4-10,13,20H,11-12,14H2,1-3H3,(H,27,28,30,31)
InChIKeyHVEPFISGEUOIOJ-UHFFFAOYSA-N
MW547.48 g/mol
LogP6.64
Rot. Bonds9

About N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 140891218) has the molecular formula C23H25BrF2N6OSi and a molecular weight of 547.48 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID140891218
Molecular FormulaC23H25BrF2N6OSi
Molecular Weight547.48 g/mol
Exact Mass546.10
IUPAC NameN-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(Br)c3)nc(-c3cccc(C(F)F)n3)nc21
InChIInChI=1S/C23H25BrF2N6OSi/c1-34(2,3)12-11-33-14-32-10-8-16-21(28-15-7-9-27-19(24)13-15)30-22(31-23(16)32)18-6-4-5-17(29-18)20(25)26/h4-10,13,20H,11-12,14H2,1-3H3,(H,27,28,30,31)
InChIKeyHVEPFISGEUOIOJ-UHFFFAOYSA-N
XLogP6.64
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 56.64
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-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 140891218) is N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is C[Si](C)(C)CCOCn1ccc2c(Nc3ccnc(Br)c3)nc(-c3cccc(C(F)F)n3)nc21.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HVEPFISGEUOIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N6OSi/c1-34(2,3)12-11-33-14-32-10-8-16-21(28-15-7-9-27-19(24)13-15)30-22(31-23(16)32)18-6-4-5-17(29-18)20(25)26/h4-10,13,20H,11-12,14H2,1-3H3,(H,27,28,30,31).
What are the key properties of N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 547.48 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 140891218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).