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

C26H33F2N7O — CID 22324145

IUPAC4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN(CCCc1ccc(F)c(F)c1)c1nc(CNCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C26H33F2N7O/c1-34(14-2-3-20-6-9-22(27)23(28)17-20)25-31-24(32-26(33-25)35-15-12-29-13-16-35)18-30-11-10-19-4-7-21(36)8-5-19/h4-9,17,29-30,36H,2-3,10-16,18H2,1H3
InChIKeyKBDZDGYCOIYJTN-UHFFFAOYSA-N
MW497.59 g/mol
LogP2.67
Rot. Bonds11

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

4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (PubChem CID 22324145) has the molecular formula C26H33F2N7O and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
PubChem CID22324145
Molecular FormulaC26H33F2N7O
Molecular Weight497.59 g/mol
Exact Mass497.27
IUPAC Name4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
SMILESCN(CCCc1ccc(F)c(F)c1)c1nc(CNCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIInChI=1S/C26H33F2N7O/c1-34(14-2-3-20-6-9-22(27)23(28)17-20)25-31-24(32-26(33-25)35-15-12-29-13-16-35)18-30-11-10-19-4-7-21(36)8-5-19/h4-9,17,29-30,36H,2-3,10-16,18H2,1H3
InChIKeyKBDZDGYCOIYJTN-UHFFFAOYSA-N
XLogP2.67
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.67
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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Related Compounds

4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 10301983
4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11124781
4-[2-[[4-fluoro-3-[2-hydroxyethyl(methyl)amino]phenyl]methylamino]ethyl]phenol
CID 84746988
4-(3,4-difluorophenyl)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392670
4-(3,4-difluorophenyl)-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119447099
N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 70645916
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
1-(3,4-difluorophenyl)piperazine
CID 2783122
N'-[3-[[2,6-bis(4-piperazin-1-ylphenyl)-4-pyridinyl]amino]propyl]-N'-methylpropane-1,3-diamine
CID 171470095
2-(3-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol (CID 22324145) is 4-[2-[[4-[3-(3,4-difluorophenyl)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-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is CN(CCCc1ccc(F)c(F)c1)c1nc(CNCCc2ccc(O)cc2)nc(N2CCNCC2)n1.
What is the InChIKey of 4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
The InChIKey is KBDZDGYCOIYJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O/c1-34(14-2-3-20-6-9-22(27)23(28)17-20)25-31-24(32-26(33-25)35-15-12-29-13-16-35)18-30-11-10-19-4-7-21(36)8-5-19/h4-9,17,29-30,36H,2-3,10-16,18H2,1H3.
What are the key properties of 4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol?
4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol has a molecular weight of 497.59 g/mol, XLogP of 2.67, 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-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol is sourced from PubChem (CID 22324145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).