3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one

C22H21N7O3 — CID 146327496

About 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one

3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one (PubChem CID 146327496) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one
• PubChem CID: 146327496
• Molecular Formula: C22H21N7O3
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.17
• IUPAC Name: 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one
• SMILES: COc1cccc2c(-c3cn(Cc4cccn(C(C)C5(O)C=C5)c4=O)nn3)nc(N)nc12
• InChI: InChI=1S/C22H21N7O3/c1-13(22(31)8-9-22)29-10-4-5-14(20(29)30)11-28-12-16(26-27-28)18-15-6-3-7-17(32-2)19(15)25-21(23)24-18/h3-10,12-13,31H,11H2,1-2H3,(H2,23,24,25)
• InChIKey: XLZFVCNNLQTXJM-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one?

The IUPAC name of 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one (CID 146327496) is 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one.

What is the SMILES notation for 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one?

The canonical SMILES for 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one is COc1cccc2c(-c3cn(Cc4cccn(C(C)C5(O)C=C5)c4=O)nn3)nc(N)nc12.

What is the InChIKey of 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one?

The InChIKey is XLZFVCNNLQTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-13(22(31)8-9-22)29-10-4-5-14(20(29)30)11-28-12-16(26-27-28)18-15-6-3-7-17(32-2)19(15)25-21(23)24-18/h3-10,12-13,31H,11H2,1-2H3,(H2,23,24,25).

What are the key properties of 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one?

3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one has a molecular weight of 431.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 146327496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).