5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine

C27H32N6O2 — CID 165120592

About 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine

5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine (PubChem CID 165120592) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine
• PubChem CID: 165120592
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine
• SMILES: C=Cc1cc(Nc2ncnc3cc(N4CC5CC(C4)O5)cc(OC(C)CN(C)C)c23)ccc1N=C
• InChI: InChI=1S/C27H32N6O2/c1-6-18-9-19(7-8-23(18)28-3)31-27-26-24(29-16-30-27)10-20(33-14-21-12-22(15-33)35-21)11-25(26)34-17(2)13-32(4)5/h6-11,16-17,21-22H,1,3,12-15H2,2,4-5H3,(H,29,30,31)
• InChIKey: BLTRVMXUWPAIDE-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine?

The IUPAC name of 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine (CID 165120592) is 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine.

What is the SMILES notation for 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine?

The canonical SMILES for 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine is C=Cc1cc(Nc2ncnc3cc(N4CC5CC(C4)O5)cc(OC(C)CN(C)C)c23)ccc1N=C.

What is the InChIKey of 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine?

The InChIKey is BLTRVMXUWPAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-6-18-9-19(7-8-23(18)28-3)31-27-26-24(29-16-30-27)10-20(33-14-21-12-22(15-33)35-21)11-25(26)34-17(2)13-32(4)5/h6-11,16-17,21-22H,1,3,12-15H2,2,4-5H3,(H,29,30,31).

What are the key properties of 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine?

5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine has a molecular weight of 472.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine is sourced from PubChem (CID 165120592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).