2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide

C27H30N6O4S — CID 44591701

About 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide

2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide (PubChem CID 44591701) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
• PubChem CID: 44591701
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C27H30N6O4S/c1-35-23-15-21-22(16-24(23)37-11-5-8-33-9-12-36-13-10-33)29-18-30-26(21)32-27-28-17-20(38-27)14-25(34)31-19-6-3-2-4-7-19/h2-4,6-7,15-18H,5,8-14H2,1H3,(H,31,34)(H,28,29,30,32)
• InChIKey: JMKSPIHWHMYVFU-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide (CID 44591701) is 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide?

The InChIKey is JMKSPIHWHMYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-35-23-15-21-22(16-24(23)37-11-5-8-33-9-12-36-13-10-33)29-18-30-26(21)32-27-28-17-20(38-27)14-25(34)31-19-6-3-2-4-7-19/h2-4,6-7,15-18H,5,8-14H2,1H3,(H,31,34)(H,28,29,30,32).

What are the key properties of 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide?

2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide has a molecular weight of 534.64 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide is sourced from PubChem (CID 44591701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).