2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide

C24H20N8O2 — CID 137376570

About 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide

2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide (PubChem CID 137376570) has the molecular formula C24H20N8O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 137376570
• Molecular Formula: C24H20N8O2
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.17
• IUPAC Name: 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
• InChI: InChI=1S/C24H20N8O2/c1-14(2)24(33)30-17-4-6-19-18(9-17)23(26-11-25-19)29-16-5-7-20(15(3)8-16)34-22-10-21-31-28-13-32(21)12-27-22/h4-13H,1H2,2-3H3,(H,30,33)(H,25,26,29)
• InChIKey: IEGJIJPOCUOCON-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide (CID 137376570) is 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide is C=C(C)C(=O)Nc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1.

What is the InChIKey of 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?

The InChIKey is IEGJIJPOCUOCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O2/c1-14(2)24(33)30-17-4-6-19-18(9-17)23(26-11-25-19)29-16-5-7-20(15(3)8-16)34-22-10-21-31-28-13-32(21)12-27-22/h4-13H,1H2,2-3H3,(H,30,33)(H,25,26,29).

What are the key properties of 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide?

2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 452.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 137376570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).