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

C20H23FN6O — CID 46232291

IUPAC3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol
SMILESNCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C20H23FN6O/c21-15-7-5-8-16(13-15)24-20-26-18(14-6-4-9-17(28)12-14)25-19(27-20)23-11-3-1-2-10-22/h4-9,12-13,28H,1-3,10-11,22H2,(H2,23,24,25,26,27)
InChIKeyBKLDIEBDLYULCF-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.67
Rot. Bonds9

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

3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol (PubChem CID 46232291) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol
PubChem CID46232291
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol
SMILESNCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C20H23FN6O/c21-15-7-5-8-16(13-15)24-20-26-18(14-6-4-9-17(28)12-14)25-19(27-20)23-11-3-1-2-10-22/h4-9,12-13,28H,1-3,10-11,22H2,(H2,23,24,25,26,27)
InChIKeyBKLDIEBDLYULCF-UHFFFAOYSA-N
XLogP3.67
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol (CID 46232291) is 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol is NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol?
The InChIKey is BKLDIEBDLYULCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c21-15-7-5-8-16(13-15)24-20-26-18(14-6-4-9-17(28)12-14)25-19(27-20)23-11-3-1-2-10-22/h4-9,12-13,28H,1-3,10-11,22H2,(H2,23,24,25,26,27).
What are the key properties of 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol?
3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol has a molecular weight of 382.44 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 46232291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).