2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine

C32H42ClN7O2 — CID 161222516

IUPAC2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
SMILESCC(C)N1CCC(Oc2cccc3cnc(Cl)nc23)CC1.CC(C)N1CCC(Oc2cccc3cnc(N)nc23)CC1
InChIInChI=1S/C16H20ClN3O.C16H22N4O/c2*1-11(2)20-8-6-13(7-9-20)21-14-5-3-4-12-10-18-16(17)19-15(12)14/h3-5,10-11,13H,6-9H2,1-2H3;3-5,10-11,13H,6-9H2,1-2H3,(H2,17,18,19)
InChIKeyUXRXJDVAPBIRKJ-UHFFFAOYSA-N
MW592.19 g/mol
LogP6.00
Rot. Bonds6

About 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine

2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine (PubChem CID 161222516) has the molecular formula C32H42ClN7O2 and a molecular weight of 592.19 g/mol. Its IUPAC name is 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine.

Molecular Properties

Compound Name2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
PubChem CID161222516
Molecular FormulaC32H42ClN7O2
Molecular Weight592.19 g/mol
Exact Mass591.31
IUPAC Name2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
SMILESCC(C)N1CCC(Oc2cccc3cnc(Cl)nc23)CC1.CC(C)N1CCC(Oc2cccc3cnc(N)nc23)CC1
InChIInChI=1S/C16H20ClN3O.C16H22N4O/c2*1-11(2)20-8-6-13(7-9-20)21-14-5-3-4-12-10-18-16(17)19-15(12)14/h3-5,10-11,13H,6-9H2,1-2H3;3-5,10-11,13H,6-9H2,1-2H3,(H2,17,18,19)
InChIKeyUXRXJDVAPBIRKJ-UHFFFAOYSA-N
XLogP6.00
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.19
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The IUPAC name of 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine (CID 161222516) is 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine.
What is the SMILES notation for 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The canonical SMILES for 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine is CC(C)N1CCC(Oc2cccc3cnc(Cl)nc23)CC1.CC(C)N1CCC(Oc2cccc3cnc(N)nc23)CC1.
What is the InChIKey of 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
The InChIKey is UXRXJDVAPBIRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O.C16H22N4O/c2*1-11(2)20-8-6-13(7-9-20)21-14-5-3-4-12-10-18-16(17)19-15(12)14/h3-5,10-11,13H,6-9H2,1-2H3;3-5,10-11,13H,6-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine?
2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine has a molecular weight of 592.19 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline;8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine is sourced from PubChem (CID 161222516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).