N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide

C24H28N8O5 — CID 162701377

About N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide

N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide (PubChem CID 162701377) has the molecular formula C24H28N8O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide
• PubChem CID: 162701377
• Molecular Formula: C24H28N8O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide
• SMILES: CCn1c(NC(=O)c2ncnc3nc[nH]c23)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O
• InChI: InChI=1S/C24H28N8O5/c1-3-32-23(34)15-5-6-16(37-10-4-7-31-8-11-36-12-9-31)20(35-2)17(15)29-24(32)30-22(33)19-18-21(27-13-25-18)28-14-26-19/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,29,30,33)(H,25,26,27,28)
• InChIKey: CTKYBWBEEYXQIQ-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 149.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?

The IUPAC name of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide (CID 162701377) is N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide.

What is the SMILES notation for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?

The canonical SMILES for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide is CCn1c(NC(=O)c2ncnc3nc[nH]c23)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O.

What is the InChIKey of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?

The InChIKey is CTKYBWBEEYXQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O5/c1-3-32-23(34)15-5-6-16(37-10-4-7-31-8-11-36-12-9-31)20(35-2)17(15)29-24(32)30-22(33)19-18-21(27-13-25-18)28-14-26-19/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,29,30,33)(H,25,26,27,28).

What are the key properties of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?

N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide is sourced from PubChem (CID 162701377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).