6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine

C20H16BrFN4O — CID 140590181

IUPAC6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine
SMILESCN(Cc1ccc(-c2ccc3ncnc(N)c3c2)o1)c1ccc(Br)cc1F
InChIInChI=1S/C20H16BrFN4O/c1-26(18-6-3-13(21)9-16(18)22)10-14-4-7-19(27-14)12-2-5-17-15(8-12)20(23)25-11-24-17/h2-9,11H,10H2,1H3,(H2,23,24,25)
InChIKeyXMYORMLTNVBCRX-UHFFFAOYSA-N
MW427.28 g/mol
LogP5.01
Rot. Bonds4

About 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine

6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 140590181) has the molecular formula C20H16BrFN4O and a molecular weight of 427.28 g/mol. Its IUPAC name is 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine
PubChem CID140590181
Molecular FormulaC20H16BrFN4O
Molecular Weight427.28 g/mol
Exact Mass426.05
IUPAC Name6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine
SMILESCN(Cc1ccc(-c2ccc3ncnc(N)c3c2)o1)c1ccc(Br)cc1F
InChIInChI=1S/C20H16BrFN4O/c1-26(18-6-3-13(21)9-16(18)22)10-14-4-7-19(27-14)12-2-5-17-15(8-12)20(23)25-11-24-17/h2-9,11H,10H2,1H3,(H2,23,24,25)
InChIKeyXMYORMLTNVBCRX-UHFFFAOYSA-N
XLogP5.01
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.28
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine (CID 140590181) is 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine is CN(Cc1ccc(-c2ccc3ncnc(N)c3c2)o1)c1ccc(Br)cc1F.
What is the InChIKey of 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine?
The InChIKey is XMYORMLTNVBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O/c1-26(18-6-3-13(21)9-16(18)22)10-14-4-7-19(27-14)12-2-5-17-15(8-12)20(23)25-11-24-17/h2-9,11H,10H2,1H3,(H2,23,24,25).
What are the key properties of 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine?
6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 427.28 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-bromo-2-fluoro-N-methylanilino)methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 140590181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).