N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C28H33FN8O3 — CID 67261545

About N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67261545) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67261545
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cn1)Nc1cccc(F)c1
• InChI: InChI=1S/C28H33FN8O3/c29-21-3-1-4-22(15-21)33-27(39)19-37-18-23(17-32-37)34-28-25-6-5-24(16-26(25)30-20-31-28)40-14-2-7-35-8-10-36(11-9-35)12-13-38/h1,3-6,15-18,20,38H,2,7-14,19H2,(H,33,39)(H,30,31,34)
• InChIKey: ZRKVDUKRIIFYJH-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
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-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67261545) is N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is O=C(Cn1cc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)cn1)Nc1cccc(F)c1.

What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is ZRKVDUKRIIFYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c29-21-3-1-4-22(15-21)33-27(39)19-37-18-23(17-32-37)34-28-25-6-5-24(16-26(25)30-20-31-28)40-14-2-7-35-8-10-36(11-9-35)12-13-38/h1,3-6,15-18,20,38H,2,7-14,19H2,(H,33,39)(H,30,31,34).

What are the key properties of N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 548.62 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67261545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).