N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C29H35FN8O4 — CID 10289872

About N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 10289872) has the molecular formula C29H35FN8O4 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 10289872
• Molecular Formula: C29H35FN8O4
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCN(CCO)CC1
• InChI: InChI=1S/C29H35FN8O4/c1-41-25-17-23-24(18-26(25)42-13-3-6-37-7-9-38(10-8-37)11-12-39)31-19-32-29(23)34-27-15-22(35-36-27)16-28(40)33-21-5-2-4-20(30)14-21/h2,4-5,14-15,17-19,39H,3,6-13,16H2,1H3,(H,33,40)(H2,31,32,34,35,36)
• InChIKey: QFAOWMHMXHMJCM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 140.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
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-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 10289872) is N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCN(CCO)CC1.

What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is QFAOWMHMXHMJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O4/c1-41-25-17-23-24(18-26(25)42-13-3-6-37-7-9-38(10-8-37)11-12-39)31-19-32-29(23)34-27-15-22(35-36-27)16-28(40)33-21-5-2-4-20(30)14-21/h2,4-5,14-15,17-19,39H,3,6-13,16H2,1H3,(H,33,40)(H2,31,32,34,35,36).

What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 578.65 g/mol, XLogP of 2.80, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[3-[[7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 10289872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).