2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

C27H29FN8O2 — CID 86566606

About 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 86566606) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 86566606
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CC5CC4CN5)ccc23)n[nH]1)Nc1cccc(F)c1
• InChI: InChI=1S/C27H29FN8O2/c28-17-3-1-4-18(9-17)32-26(37)12-19-11-25(35-34-19)33-27-23-6-5-22(13-24(23)30-16-31-27)38-8-2-7-36-15-20-10-21(36)14-29-20/h1,3-6,9,11,13,16,20-21,29H,2,7-8,10,12,14-15H2,(H,32,37)(H2,30,31,33,34,35)
• InChIKey: MPHXMQGZCBARBX-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 120.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 86566606) is 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CC5CC4CN5)ccc23)n[nH]1)Nc1cccc(F)c1.

What is the InChIKey of 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is MPHXMQGZCBARBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c28-17-3-1-4-18(9-17)32-26(37)12-19-11-25(35-34-19)33-27-23-6-5-22(13-24(23)30-16-31-27)38-8-2-7-36-15-20-10-21(36)14-29-20/h1,3-6,9,11,13,16,20-21,29H,2,7-8,10,12,14-15H2,(H,32,37)(H2,30,31,33,34,35).

What are the key properties of 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 516.58 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 86566606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).