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

C22H25ClFN5O — CID 87977285

IUPAC4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN(CCCc1ccc(F)cc1)c1nc(Cl)nc(CNCCc2ccc(O)cc2)n1
InChIInChI=1S/C22H25ClFN5O/c1-29(14-2-3-16-4-8-18(24)9-5-16)22-27-20(26-21(23)28-22)15-25-13-12-17-6-10-19(30)11-7-17/h4-11,25,30H,2-3,12-15H2,1H3
InChIKeyUTTZMCANVDWQJN-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.77
Rot. Bonds10

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

4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (PubChem CID 87977285) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
PubChem CID87977285
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN(CCCc1ccc(F)cc1)c1nc(Cl)nc(CNCCc2ccc(O)cc2)n1
InChIInChI=1S/C22H25ClFN5O/c1-29(14-2-3-16-4-8-18(24)9-5-16)22-27-20(26-21(23)28-22)15-25-13-12-17-6-10-19(30)11-7-17/h4-11,25,30H,2-3,12-15H2,1H3
InChIKeyUTTZMCANVDWQJN-UHFFFAOYSA-N
XLogP3.77
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (CID 87977285) is 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is CN(CCCc1ccc(F)cc1)c1nc(Cl)nc(CNCCc2ccc(O)cc2)n1.
What is the InChIKey of 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The InChIKey is UTTZMCANVDWQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-29(14-2-3-16-4-8-18(24)9-5-16)22-27-20(26-21(23)28-22)15-25-13-12-17-6-10-19(30)11-7-17/h4-11,25,30H,2-3,12-15H2,1H3.
What are the key properties of 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol has a molecular weight of 429.93 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-chloro-6-[3-(4-fluorophenyl)propyl-methylamino]-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is sourced from PubChem (CID 87977285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).