7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine

C26H30N6OS — CID 171089526

About 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine

7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine (PubChem CID 171089526) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine
• PubChem CID: 171089526
• Molecular Formula: C26H30N6OS
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.22
• IUPAC Name: 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine
• SMILES: C=CSc1cc(Nc2ncnc3cc(C(=C/N)/C=N/C)cc(OCCN4CCC4)c23)ccc1C
• InChI: InChI=1S/C26H30N6OS/c1-4-34-24-14-21(7-6-18(24)2)31-26-25-22(29-17-30-26)12-19(20(15-27)16-28-3)13-23(25)33-11-10-32-8-5-9-32/h4,6-7,12-17H,1,5,8-11,27H2,2-3H3,(H,29,30,31)/b20-15+,28-16+
• InChIKey: SVMGEIOODOTMFJ-LPEAECFGSA-N
• XLogP: 5.00
• TPSA: 88.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine?

The IUPAC name of 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine (CID 171089526) is 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine.

What is the SMILES notation for 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine?

The canonical SMILES for 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine is C=CSc1cc(Nc2ncnc3cc(C(=C/N)/C=N/C)cc(OCCN4CCC4)c23)ccc1C.

What is the InChIKey of 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine?

The InChIKey is SVMGEIOODOTMFJ-LPEAECFGSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-4-34-24-14-21(7-6-18(24)2)31-26-25-22(29-17-30-26)12-19(20(15-27)16-28-3)13-23(25)33-11-10-32-8-5-9-32/h4,6-7,12-17H,1,5,8-11,27H2,2-3H3,(H,29,30,31)/b20-15+,28-16+.

What are the key properties of 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine?

7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine has a molecular weight of 474.63 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-[2-(azetidin-1-yl)ethoxy]-N-(3-ethenylsulfanyl-4-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 171089526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).