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

C26H34FN7O — CID 22324139

IUPAC4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN(CCCc1ccc(F)cc1)c1nc(CNCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C26H34FN7O/c1-33(16-2-3-20-4-8-22(27)9-5-20)25-30-24(31-26(32-25)34-17-14-28-15-18-34)19-29-13-12-21-6-10-23(35)11-7-21/h4-11,28-29,35H,2-3,12-19H2,1H3
InChIKeyXSDLLJQSRMRWHI-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.53
Rot. Bonds11

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

4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (PubChem CID 22324139) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
PubChem CID22324139
Molecular FormulaC26H34FN7O
Molecular Weight479.60 g/mol
Exact Mass479.28
IUPAC Name4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN(CCCc1ccc(F)cc1)c1nc(CNCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C26H34FN7O/c1-33(16-2-3-20-4-8-22(27)9-5-20)25-30-24(31-26(32-25)34-17-14-28-15-18-34)19-29-13-12-21-6-10-23(35)11-7-21/h4-11,28-29,35H,2-3,12-19H2,1H3
InChIKeyXSDLLJQSRMRWHI-UHFFFAOYSA-N
XLogP2.53
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.53
H-Bond Donors ≤ 53
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-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (CID 22324139) is 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-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-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is CN(CCCc1ccc(F)cc1)c1nc(CNCCc2ccc(O)cc2)nc(N2CCNCC2)n1.
What is the InChIKey of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The InChIKey is XSDLLJQSRMRWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O/c1-33(16-2-3-20-4-8-22(27)9-5-20)25-30-24(31-26(32-25)34-17-14-28-15-18-34)19-29-13-12-21-6-10-23(35)11-7-21/h4-11,28-29,35H,2-3,12-19H2,1H3.
What are the key properties of 4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
4-[2-[[4-[3-(4-fluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol has a molecular weight of 479.60 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 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-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is sourced from PubChem (CID 22324139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).