N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine

C29H28ClFN8O — CID 71494253

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine (PubChem CID 71494253) has the molecular formula C29H28ClFN8O and a molecular weight of 559.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine
• PubChem CID: 71494253
• Molecular Formula: C29H28ClFN8O
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.21
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine
• SMILES: CN1CCN(/C=C2\CN(c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)N=N2)CC1
• InChI: InChI=1S/C29H28ClFN8O/c1-37-9-11-38(12-10-37)16-23-17-39(36-35-23)24-6-7-27-25(15-24)29(33-19-32-27)34-22-5-8-28(26(30)14-22)40-18-20-3-2-4-21(31)13-20/h2-8,13-16,19H,9-12,17-18H2,1H3,(H,32,33,34)/b23-16+
• InChIKey: FJWANNBCFNZEOW-XQNSMLJCSA-N
• XLogP: 6.02
• TPSA: 81.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine (CID 71494253) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine is CN1CCN(/C=C2\CN(c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)N=N2)CC1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine?

The InChIKey is FJWANNBCFNZEOW-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H28ClFN8O/c1-37-9-11-38(12-10-37)16-23-17-39(36-35-23)24-6-7-27-25(15-24)29(33-19-32-27)34-22-5-8-28(26(30)14-22)40-18-20-3-2-4-21(31)13-20/h2-8,13-16,19H,9-12,17-18H2,1H3,(H,32,33,34)/b23-16+.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine has a molecular weight of 559.05 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 71494253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).