4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide

C28H28N6O2 — CID 170109140

About 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide

4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide (PubChem CID 170109140) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
• PubChem CID: 170109140
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
• SMILES: C=C1C=C(Oc2ccc(Nc3ncnc4ccc(NC(=O)C#CCN(C)C)cc34)cc2C)C=CN1C
• InChI: InChI=1S/C28H28N6O2/c1-19-15-21(9-11-26(19)36-23-12-14-34(5)20(2)16-23)32-28-24-17-22(8-10-25(24)29-18-30-28)31-27(35)7-6-13-33(3)4/h8-12,14-18H,2,13H2,1,3-5H3,(H,31,35)(H,29,30,32)
• InChIKey: BVABNSLDJONSOW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?

The IUPAC name of 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide (CID 170109140) is 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide.

What is the SMILES notation for 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?

The canonical SMILES for 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide is C=C1C=C(Oc2ccc(Nc3ncnc4ccc(NC(=O)C#CCN(C)C)cc34)cc2C)C=CN1C.

What is the InChIKey of 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?

The InChIKey is BVABNSLDJONSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19-15-21(9-11-26(19)36-23-12-14-34(5)20(2)16-23)32-28-24-17-22(8-10-25(24)29-18-30-28)31-27(35)7-6-13-33(3)4/h8-12,14-18H,2,13H2,1,3-5H3,(H,31,35)(H,29,30,32).

What are the key properties of 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide?

4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide has a molecular weight of 480.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 170109140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).