6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline

C28H33N5O4 — CID 69488590

About 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline

6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline (PubChem CID 69488590) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline.

Molecular Properties

• Compound Name: 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline
• PubChem CID: 69488590
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline
• SMILES: COc1ccc(-c2cc(Oc3ncnc4cc(OCCCN5CCC(C)CC5)c(OC)cc34)n[nH]2)cc1
• InChI: InChI=1S/C28H33N5O4/c1-19-9-12-33(13-10-19)11-4-14-36-26-16-24-22(15-25(26)35-3)28(30-18-29-24)37-27-17-23(31-32-27)20-5-7-21(34-2)8-6-20/h5-8,15-19H,4,9-14H2,1-3H3,(H,31,32)
• InChIKey: YXQCLYRFMMGMAN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 94.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
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 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline?

The IUPAC name of 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline (CID 69488590) is 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline.

What is the SMILES notation for 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline?

The canonical SMILES for 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline is COc1ccc(-c2cc(Oc3ncnc4cc(OCCCN5CCC(C)CC5)c(OC)cc34)n[nH]2)cc1.

What is the InChIKey of 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline?

The InChIKey is YXQCLYRFMMGMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-19-9-12-33(13-10-19)11-4-14-36-26-16-24-22(15-25(26)35-3)28(30-18-29-24)37-27-17-23(31-32-27)20-5-7-21(34-2)8-6-20/h5-8,15-19H,4,9-14H2,1-3H3,(H,31,32).

What are the key properties of 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline?

6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline has a molecular weight of 503.60 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-4-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]oxy]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazoline is sourced from PubChem (CID 69488590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).