N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H30FN7O3 — CID 11191598

About N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11191598) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 11191598
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C27H30FN7O3/c1-37-24-13-22-23(14-25(24)38-11-5-10-34-8-2-3-9-34)29-18-30-27(22)33-21-15-31-35(16-21)17-26(36)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18H,2-3,5,8-11,17H2,1H3,(H,32,36)(H,29,30,33)
• InChIKey: KWYQYYMNPJEADY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11191598) is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCCC1.

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

The InChIKey is KWYQYYMNPJEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-37-24-13-22-23(14-25(24)38-11-5-10-34-8-2-3-9-34)29-18-30-27(22)33-21-15-31-35(16-21)17-26(36)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18H,2-3,5,8-11,17H2,1H3,(H,32,36)(H,29,30,33).

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

N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11191598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).