N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine

C26H31ClFN5O3 — CID 10186116

About N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine (PubChem CID 10186116) has the molecular formula C26H31ClFN5O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
• PubChem CID: 10186116
• Molecular Formula: C26H31ClFN5O3
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
• SMILES: CN1CCN(CCCOc2cc(OC3CCOC3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)CC1
• InChI: InChI=1S/C26H31ClFN5O3/c1-32-7-9-33(10-8-32)6-2-11-35-20-14-23-25(24(15-20)36-19-5-12-34-16-19)26(30-17-29-23)31-18-3-4-22(28)21(27)13-18/h3-4,13-15,17,19H,2,5-12,16H2,1H3,(H,29,30,31)
• InChIKey: PHAHMWKBVJWSRW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 71.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	4.35
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 N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine (CID 10186116) is N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine is CN1CCN(CCCOc2cc(OC3CCOC3)c3c(Nc4ccc(F)c(Cl)c4)ncnc3c2)CC1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine?

The InChIKey is PHAHMWKBVJWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c1-32-7-9-33(10-8-32)6-2-11-35-20-14-23-25(24(15-20)36-19-5-12-34-16-19)26(30-17-29-23)31-18-3-4-22(28)21(27)13-18/h3-4,13-15,17,19H,2,5-12,16H2,1H3,(H,29,30,31).

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine has a molecular weight of 516.02 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).