6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

C28H27FN4O2 — CID 122648762

IUPAC6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C28H27FN4O2/c1-34-25-5-3-2-4-21(25)23-15-19(29)14-18-16-31-28(33-26(18)23)32-24-7-6-20(17-8-11-30-12-9-17)22-10-13-35-27(22)24/h2-7,14-17,30H,8-13H2,1H3,(H,31,32,33)
InChIKeyQCJIOPQYKRWUJO-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.59
Rot. Bonds5

About 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (PubChem CID 122648762) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
PubChem CID122648762
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C28H27FN4O2/c1-34-25-5-3-2-4-21(25)23-15-19(29)14-18-16-31-28(33-26(18)23)32-24-7-6-20(17-8-11-30-12-9-17)22-10-13-35-27(22)24/h2-7,14-17,30H,8-13H2,1H3,(H,31,32,33)
InChIKeyQCJIOPQYKRWUJO-UHFFFAOYSA-N
XLogP5.59
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The IUPAC name of 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (CID 122648762) is 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.
What is the SMILES notation for 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The canonical SMILES for 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is COc1ccccc1-c1cc(F)cc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The InChIKey is QCJIOPQYKRWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-34-25-5-3-2-4-21(25)23-15-19(29)14-18-16-31-28(33-26(18)23)32-24-7-6-20(17-8-11-30-12-9-17)22-10-13-35-27(22)24/h2-7,14-17,30H,8-13H2,1H3,(H,31,32,33).
What are the key properties of 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine has a molecular weight of 470.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-(2-methoxyphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is sourced from PubChem (CID 122648762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).