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

C22H28FN7O — CID 25028470

IUPAC4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNCCCCCNc1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H28FN7O/c23-17-6-8-18(9-7-17)27-22-29-20(25-14-3-1-2-13-24)28-21(30-22)26-15-12-16-4-10-19(31)11-5-16/h4-11,31H,1-3,12-15,24H2,(H3,25,26,27,28,29,30)
InChIKeyRURWKISHIOLFSG-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.66
Rot. Bonds12

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

4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 25028470) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID25028470
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNCCCCCNc1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H28FN7O/c23-17-6-8-18(9-7-17)27-22-29-20(25-14-3-1-2-13-24)28-21(30-22)26-15-12-16-4-10-19(31)11-5-16/h4-11,31H,1-3,12-15,24H2,(H3,25,26,27,28,29,30)
InChIKeyRURWKISHIOLFSG-UHFFFAOYSA-N
XLogP3.66
TPSA121.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.66
H-Bond Donors ≤ 55
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-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 25028470) is 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol is NCCCCCNc1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is RURWKISHIOLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c23-17-6-8-18(9-7-17)27-22-29-20(25-14-3-1-2-13-24)28-21(30-22)26-15-12-16-4-10-19(31)11-5-16/h4-11,31H,1-3,12-15,24H2,(H3,25,26,27,28,29,30).
What are the key properties of 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 425.51 g/mol, XLogP of 3.66, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(5-aminopentylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 25028470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).