[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium

C25H21N8O+ — CID 145111709

About [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium

[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium (PubChem CID 145111709) has the molecular formula C25H21N8O+ and a molecular weight of 449.50 g/mol. Its IUPAC name is [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium.

Molecular Properties

• Compound Name: [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium
• PubChem CID: 145111709
• Molecular Formula: C25H21N8O+
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.18
• IUPAC Name: [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1-c1cc([NH2+]O)cc2c(N)nc(Nc3ccc(C#N)cn3)nc12
• InChI: InChI=1S/C25H20N8O/c1-14-8-16(4-3-7-26)9-15(2)22(14)19-10-18(33-34)11-20-23(19)31-25(32-24(20)28)30-21-6-5-17(12-27)13-29-21/h3-6,8-11,13,33-34H,1-2H3,(H3,28,29,30,31,32)/p+1/b4-3+
• InChIKey: UVCNMKYRNQETQN-ONEGZZNKSA-O
• XLogP: 3.63
• TPSA: 161.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium?

The IUPAC name of [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium (CID 145111709) is [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium.

What is the SMILES notation for [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium?

The canonical SMILES for [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium is Cc1cc(/C=C/C#N)cc(C)c1-c1cc([NH2+]O)cc2c(N)nc(Nc3ccc(C#N)cn3)nc12.

What is the InChIKey of [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium?

The InChIKey is UVCNMKYRNQETQN-ONEGZZNKSA-O. The full InChI is InChI=1S/C25H20N8O/c1-14-8-16(4-3-7-26)9-15(2)22(14)19-10-18(33-34)11-20-23(19)31-25(32-24(20)28)30-21-6-5-17(12-27)13-29-21/h3-6,8-11,13,33-34H,1-2H3,(H3,28,29,30,31,32)/p+1/b4-3+.

What are the key properties of [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium?

[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium has a molecular weight of 449.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium is sourced from PubChem (CID 145111709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).