4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol

C27H36FN7O — CID 22324129

IUPAC4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN1CCN(c2nc(CNCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C27H36FN7O/c1-33-16-18-35(19-17-33)27-31-25(20-29-14-13-22-7-11-24(36)12-8-22)30-26(32-27)34(2)15-3-4-21-5-9-23(28)10-6-21/h5-12,29,36H,3-4,13-20H2,1-2H3
InChIKeyQREXXCVDZQWAKE-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.87
Rot. Bonds11

About 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol

4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (PubChem CID 22324129) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
PubChem CID22324129
Molecular FormulaC27H36FN7O
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN1CCN(c2nc(CNCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C27H36FN7O/c1-33-16-18-35(19-17-33)27-31-25(20-29-14-13-22-7-11-24(36)12-8-22)30-26(32-27)34(2)15-3-4-21-5-9-23(28)10-6-21/h5-12,29,36H,3-4,13-20H2,1-2H3
InChIKeyQREXXCVDZQWAKE-UHFFFAOYSA-N
XLogP2.87
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (CID 22324129) is 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is CN1CCN(c2nc(CNCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The InChIKey is QREXXCVDZQWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-33-16-18-35(19-17-33)27-31-25(20-29-14-13-22-7-11-24(36)12-8-22)30-26(32-27)34(2)15-3-4-21-5-9-23(28)10-6-21/h5-12,29,36H,3-4,13-20H2,1-2H3.
What are the key properties of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol has a molecular weight of 493.63 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is sourced from PubChem (CID 22324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).