N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine

C25H28N6OSi — CID 59325248

IUPACN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine
SMILESCn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCN)c2)cn1
InChIInChI=1S/C25H28N6OSi/c1-31-17-21(16-28-31)19-12-22(14-23(13-19)32-9-8-26)29-25-27-15-20-11-18(5-6-24(20)30-25)7-10-33(2,3)4/h5-6,11-17H,8-9,26H2,1-4H3,(H,27,29,30)
InChIKeyXAANXZYBBQBMTK-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.34
Rot. Bonds6

About N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine

N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine (PubChem CID 59325248) has the molecular formula C25H28N6OSi and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine
PubChem CID59325248
Molecular FormulaC25H28N6OSi
Molecular Weight456.63 g/mol
Exact Mass456.21
IUPAC NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine
SMILESCn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCN)c2)cn1
InChIInChI=1S/C25H28N6OSi/c1-31-17-21(16-28-31)19-12-22(14-23(13-19)32-9-8-26)29-25-27-15-20-11-18(5-6-24(20)30-25)7-10-33(2,3)4/h5-6,11-17H,8-9,26H2,1-4H3,(H,27,29,30)
InChIKeyXAANXZYBBQBMTK-UHFFFAOYSA-N
XLogP4.34
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine?
The IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine (CID 59325248) is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine.
What is the SMILES notation for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine?
The canonical SMILES for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine is Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCN)c2)cn1.
What is the InChIKey of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine?
The InChIKey is XAANXZYBBQBMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OSi/c1-31-17-21(16-28-31)19-12-22(14-23(13-19)32-9-8-26)29-25-27-15-20-11-18(5-6-24(20)30-25)7-10-33(2,3)4/h5-6,11-17H,8-9,26H2,1-4H3,(H,27,29,30).
What are the key properties of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine?
N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine has a molecular weight of 456.63 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine is sourced from PubChem (CID 59325248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).