6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine

C44H52BrClN8O3 — CID 159814139

IUPAC6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
SMILESC#Cc1cc(OC2CCN(C(C)C)CC2)c2nc(Nc3cccc(N4CCOCC4)c3)ncc2c1.CC(C)N1CCC(Oc2cc(Br)cc3cnc(Cl)nc23)CC1
InChIInChI=1S/C28H33N5O2.C16H19BrClN3O/c1-4-21-16-22-19-29-28(30-23-6-5-7-24(18-23)33-12-14-34-15-13-33)31-27(22)26(17-21)35-25-8-10-32(11-9-25)20(2)3;1-10(2)21-5-3-13(4-6-21)22-14-8-12(17)7-11-9-19-16(18)20-15(11)14/h1,5-7,16-20,25H,8-15H2,2-3H3,(H,29,30,31);7-10,13H,3-6H2,1-2H3
InChIKeyNLJYLDXLDBYGGH-UHFFFAOYSA-N
MW856.31 g/mol
LogP8.74
Rot. Bonds9

About 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine

6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine (PubChem CID 159814139) has the molecular formula C44H52BrClN8O3 and a molecular weight of 856.31 g/mol. Its IUPAC name is 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
PubChem CID159814139
Molecular FormulaC44H52BrClN8O3
Molecular Weight856.31 g/mol
Exact Mass854.30
IUPAC Name6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
SMILESC#Cc1cc(OC2CCN(C(C)C)CC2)c2nc(Nc3cccc(N4CCOCC4)c3)ncc2c1.CC(C)N1CCC(Oc2cc(Br)cc3cnc(Cl)nc23)CC1
InChIInChI=1S/C28H33N5O2.C16H19BrClN3O/c1-4-21-16-22-19-29-28(30-23-6-5-7-24(18-23)33-12-14-34-15-13-33)31-27(22)26(17-21)35-25-8-10-32(11-9-25)20(2)3;1-10(2)21-5-3-13(4-6-21)22-14-8-12(17)7-11-9-19-16(18)20-15(11)14/h1,5-7,16-20,25H,8-15H2,2-3H3,(H,29,30,31);7-10,13H,3-6H2,1-2H3
InChIKeyNLJYLDXLDBYGGH-UHFFFAOYSA-N
XLogP8.74
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.31
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The IUPAC name of 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine (CID 159814139) is 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine.
What is the SMILES notation for 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The canonical SMILES for 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine is C#Cc1cc(OC2CCN(C(C)C)CC2)c2nc(Nc3cccc(N4CCOCC4)c3)ncc2c1.CC(C)N1CCC(Oc2cc(Br)cc3cnc(Cl)nc23)CC1.
What is the InChIKey of 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The InChIKey is NLJYLDXLDBYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C16H19BrClN3O/c1-4-21-16-22-19-29-28(30-23-6-5-7-24(18-23)33-12-14-34-15-13-33)31-27(22)26(17-21)35-25-8-10-32(11-9-25)20(2)3;1-10(2)21-5-3-13(4-6-21)22-14-8-12(17)7-11-9-19-16(18)20-15(11)14/h1,5-7,16-20,25H,8-15H2,2-3H3,(H,29,30,31);7-10,13H,3-6H2,1-2H3.
What are the key properties of 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine has a molecular weight of 856.31 g/mol, XLogP of 8.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;6-ethynyl-N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine is sourced from PubChem (CID 159814139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).