1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol

C26H27FN6O4 — CID 146713580

About 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol

1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol (PubChem CID 146713580) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol
• PubChem CID: 146713580
• Molecular Formula: C26H27FN6O4
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol
• SMILES: C=CC(O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccn[nH]5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C26H27FN6O4/c1-3-25(34)33-10-7-16(8-11-33)36-23-13-18-21(14-22(23)35-2)28-15-29-26(18)31-20-5-4-17(12-19(20)27)37-24-6-9-30-32-24/h3-6,9,12-16,25,34H,1,7-8,10-11H2,2H3,(H,30,32)(H,28,29,31)
• InChIKey: RCUOMJNBQHDARC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 117.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol?

The IUPAC name of 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol (CID 146713580) is 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol.

What is the SMILES notation for 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol?

The canonical SMILES for 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCC(Oc2cc3c(Nc4ccc(Oc5ccn[nH]5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol?

The InChIKey is RCUOMJNBQHDARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-3-25(34)33-10-7-16(8-11-33)36-23-13-18-21(14-22(23)35-2)28-15-29-26(18)31-20-5-4-17(12-19(20)27)37-24-6-9-30-32-24/h3-6,9,12-16,25,34H,1,7-8,10-11H2,2H3,(H,30,32)(H,28,29,31).

What are the key properties of 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol?

1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol has a molecular weight of 506.54 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 146713580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).