N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide

C18H17BrFN5OS — CID 69100120

IUPACN-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N
InChIInChI=1S/C18H17BrFN5OS/c1-10(26)22-4-5-27-17-8-16-12(7-14(17)21)18(24-9-23-16)25-15-3-2-11(19)6-13(15)20/h2-3,6-9H,4-5,21H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIWYIUXZICCIVAK-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.09
Rot. Bonds6

About N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide

N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide (PubChem CID 69100120) has the molecular formula C18H17BrFN5OS and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide
PubChem CID69100120
Molecular FormulaC18H17BrFN5OS
Molecular Weight450.34 g/mol
Exact Mass449.03
IUPAC NameN-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N
InChIInChI=1S/C18H17BrFN5OS/c1-10(26)22-4-5-27-17-8-16-12(7-14(17)21)18(24-9-23-16)25-15-3-2-11(19)6-13(15)20/h2-3,6-9H,4-5,21H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIWYIUXZICCIVAK-UHFFFAOYSA-N
XLogP4.09
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide (CID 69100120) is N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide is CC(=O)NCCSc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1N.
What is the InChIKey of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide?
The InChIKey is IWYIUXZICCIVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5OS/c1-10(26)22-4-5-27-17-8-16-12(7-14(17)21)18(24-9-23-16)25-15-3-2-11(19)6-13(15)20/h2-3,6-9H,4-5,21H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide?
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide has a molecular weight of 450.34 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]sulfanylethyl]acetamide is sourced from PubChem (CID 69100120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).