6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine

C22H24BrFN4O — CID 67102535

IUPAC6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
SMILESCC(C)N1CCC(Oc2cc(Br)cc3cnc(Nc4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C22H24BrFN4O/c1-14(2)28-9-7-19(8-10-28)29-20-12-16(23)11-15-13-25-22(27-21(15)20)26-18-5-3-17(24)4-6-18/h3-6,11-14,19H,7-10H2,1-2H3,(H,25,26,27)
InChIKeyJXTHEQXIJBAYRA-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.53
Rot. Bonds5

About 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine

6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine (PubChem CID 67102535) has the molecular formula C22H24BrFN4O and a molecular weight of 459.36 g/mol. Its IUPAC name is 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
PubChem CID67102535
Molecular FormulaC22H24BrFN4O
Molecular Weight459.36 g/mol
Exact Mass458.11
IUPAC Name6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
SMILESCC(C)N1CCC(Oc2cc(Br)cc3cnc(Nc4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C22H24BrFN4O/c1-14(2)28-9-7-19(8-10-28)29-20-12-16(23)11-15-13-25-22(27-21(15)20)26-18-5-3-17(24)4-6-18/h3-6,11-14,19H,7-10H2,1-2H3,(H,25,26,27)
InChIKeyJXTHEQXIJBAYRA-UHFFFAOYSA-N
XLogP5.53
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The IUPAC name of 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine (CID 67102535) is 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The canonical SMILES for 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine is CC(C)N1CCC(Oc2cc(Br)cc3cnc(Nc4ccc(F)cc4)nc23)CC1.
What is the InChIKey of 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The InChIKey is JXTHEQXIJBAYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O/c1-14(2)28-9-7-19(8-10-28)29-20-12-16(23)11-15-13-25-22(27-21(15)20)26-18-5-3-17(24)4-6-18/h3-6,11-14,19H,7-10H2,1-2H3,(H,25,26,27).
What are the key properties of 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine has a molecular weight of 459.36 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-fluorophenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine is sourced from PubChem (CID 67102535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).