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

C26H24N8O3 — CID 137376541

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

2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide (PubChem CID 137376541) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
• PubChem CID: 137376541
• Molecular Formula: C26H24N8O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
• SMILES: COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
• InChI: InChI=1S/C26H24N8O3/c1-17-10-19(6-8-22(17)37-25-12-23-33-31-16-34(23)15-30-25)32-26-20-11-18(5-7-21(20)28-14-29-26)4-3-9-27-24(35)13-36-2/h3-8,10-12,14-16H,9,13H2,1-2H3,(H,27,35)(H,28,29,32)/b4-3+
• InChIKey: LRPCGYUQHZRYLM-ONEGZZNKSA-N
• XLogP: 3.69
• TPSA: 128.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide (CID 137376541) is 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide is COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1.

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

The InChIKey is LRPCGYUQHZRYLM-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-17-10-19(6-8-22(17)37-25-12-23-33-31-16-34(23)15-30-25)32-26-20-11-18(5-7-21(20)28-14-29-26)4-3-9-27-24(35)13-36-2/h3-8,10-12,14-16H,9,13H2,1-2H3,(H,27,35)(H,28,29,32)/b4-3+.

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

2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide has a molecular weight of 496.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 137376541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).