N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C28H32FN7O3S — CID 11512480

About N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11512480) has the molecular formula C28H32FN7O3S and a molecular weight of 565.68 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 11512480
• Molecular Formula: C28H32FN7O3S
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.23
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C28H32FN7O3S/c1-35-8-10-36(11-9-35)7-4-12-39-25-16-23-22(15-24(25)38-2)27(32-18-31-23)34-28-30-17-21(40-28)14-26(37)33-20-6-3-5-19(29)13-20/h3,5-6,13,15-18H,4,7-12,14H2,1-2H3,(H,33,37)(H,30,31,32,34)
• InChIKey: SEJVDCGZEHMMFJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.18
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 N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11512480) is N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The InChIKey is SEJVDCGZEHMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3S/c1-35-8-10-36(11-9-35)7-4-12-39-25-16-23-22(15-24(25)38-2)27(32-18-31-23)34-28-30-17-21(40-28)14-26(37)33-20-6-3-5-19(29)13-20/h3,5-6,13,15-18H,4,7-12,14H2,1-2H3,(H,33,37)(H,30,31,32,34).

What are the key properties of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 565.68 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 11512480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).