2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium

C24H25N6OS+ — CID 163615966

IUPAC2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
SMILESCn1cc(-c2cc(Nc3ncc4cc(C#C[S+](C)C)ccc4n3)cc(OCCN)c2)cn1
InChIInChI=1S/C24H25N6OS/c1-30-16-20(15-27-30)18-11-21(13-22(12-18)31-8-7-25)28-24-26-14-19-10-17(6-9-32(2)3)4-5-23(19)29-24/h4-5,10-16H,7-8,25H2,1-3H3,(H,26,28,29)/q+1
InChIKeyHKBAPTCJFGWWLX-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium

2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium (PubChem CID 163615966) has the molecular formula C24H25N6OS+ and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
PubChem CID163615966
Molecular FormulaC24H25N6OS+
Molecular Weight445.57 g/mol
Exact Mass445.18
IUPAC Name2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium
SMILESCn1cc(-c2cc(Nc3ncc4cc(C#C[S+](C)C)ccc4n3)cc(OCCN)c2)cn1
InChIInChI=1S/C24H25N6OS/c1-30-16-20(15-27-30)18-11-21(13-22(12-18)31-8-7-25)28-24-26-14-19-10-17(6-9-32(2)3)4-5-23(19)29-24/h4-5,10-16H,7-8,25H2,1-3H3,(H,26,28,29)/q+1
InChIKeyHKBAPTCJFGWWLX-UHFFFAOYSA-N
XLogP3.30
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium?
The IUPAC name of 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium (CID 163615966) is 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium.
What is the SMILES notation for 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium?
The canonical SMILES for 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium is Cn1cc(-c2cc(Nc3ncc4cc(C#C[S+](C)C)ccc4n3)cc(OCCN)c2)cn1.
What is the InChIKey of 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium?
The InChIKey is HKBAPTCJFGWWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N6OS/c1-30-16-20(15-27-30)18-11-21(13-22(12-18)31-8-7-25)28-24-26-14-19-10-17(6-9-32(2)3)4-5-23(19)29-24/h4-5,10-16H,7-8,25H2,1-3H3,(H,26,28,29)/q+1.
What are the key properties of 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium?
2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium has a molecular weight of 445.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)anilino]quinazolin-6-yl]ethynyl-dimethylsulfanium is sourced from PubChem (CID 163615966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).