4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol

C22H27FN6O — CID 46232026

IUPAC4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNCCCCCNc1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C22H27FN6O/c23-18-6-4-5-17(15-18)20-27-21(25-13-3-1-2-12-24)29-22(28-20)26-14-11-16-7-9-19(30)10-8-16/h4-10,15,30H,1-3,11-14,24H2,(H2,25,26,27,28,29)
InChIKeyLITAUKSSPWVCRT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.58
Rot. Bonds11

About 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 46232026) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID46232026
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNCCCCCNc1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C22H27FN6O/c23-18-6-4-5-17(15-18)20-27-21(25-13-3-1-2-12-24)29-22(28-20)26-14-11-16-7-9-19(30)10-8-16/h4-10,15,30H,1-3,11-14,24H2,(H2,25,26,27,28,29)
InChIKeyLITAUKSSPWVCRT-UHFFFAOYSA-N
XLogP3.58
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-Diamino-1,3,5-triazin-2-yl)phenol
CID 97600
2-(4-Amino-6-phenyl-1,3,5-triazin-2-yl)phenol
CID 853426
2-(4,6-Diamino-1,3,5-Triazin-2-Yl)-4-Fluorophenol
CID 135566557
2-[4-Methyl-6-(methylamino)-1,3,5-triazin-2-yl]phenol
CID 950458
2-[5-[4-[2-(4-Fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]-2-methoxyphenyl]propan-2-ol
CID 71599531
2-[4-Amino-6-(5-fluoro-1,3-dihydroisoindol-2-yl)-1,3,5-triazin-2-yl]phenol
CID 136026130
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-6-(3-methoxyphenyl)-1,3,5-triazin-2-amine
CID 71599188
2-[3-[4-[2-(4-Fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
CID 71599448
3-[3-[4-[2-(4-Fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]pentan-3-ol
CID 71599623
3-[4,6-bis[[(1R)-1-cyclopropylethyl]amino]-1,3,5-triazin-2-yl]phenol
CID 117799184
2-((4-(2-Fluoro-5-hydroxyphenyl)-6-(isopropylamino)-1, 3,5-triazin-2-yl)amino)-2-methylpropanenitrile
CID 117817394
2-[[4-(2-Fluoro-5-hydroxyphenyl)-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CID 117817467

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 46232026) is 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is NCCCCCNc1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is LITAUKSSPWVCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c23-18-6-4-5-17(15-18)20-27-21(25-13-3-1-2-12-24)29-22(28-20)26-14-11-16-7-9-19(30)10-8-16/h4-10,15,30H,1-3,11-14,24H2,(H2,25,26,27,28,29).
What are the key properties of 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 410.50 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(5-aminopentylamino)-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 46232026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).