N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C29H35FN8O3 — CID 11226785

About N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11226785) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 11226785
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCN(C)CC1
• InChI: InChI=1S/C29H35FN8O3/c1-36-8-4-9-37(12-11-36)10-5-13-41-27-16-25-24(15-26(27)40-2)29(32-20-31-25)35-23-17-33-38(18-23)19-28(39)34-22-7-3-6-21(30)14-22/h3,6-7,14-18,20H,4-5,8-13,19H2,1-2H3,(H,34,39)(H,31,32,35)
• InChIKey: UZUPXZMGVPTXCE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.76
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-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11226785) is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCN(C)CC1.

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

The InChIKey is UZUPXZMGVPTXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-36-8-4-9-37(12-11-36)10-5-13-41-27-16-25-24(15-26(27)40-2)29(32-20-31-25)35-23-17-33-38(18-23)19-28(39)34-22-7-3-6-21(30)14-22/h3,6-7,14-18,20H,4-5,8-13,19H2,1-2H3,(H,34,39)(H,31,32,35).

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

N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 562.65 g/mol, XLogP of 3.76, 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-[4-[[6-methoxy-7-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11226785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).