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

C21H26FN7O — CID 46232027

IUPAC4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNCCN(CCN)c1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C21H26FN7O/c22-17-3-1-2-16(14-17)19-26-20(25-11-8-15-4-6-18(30)7-5-15)28-21(27-19)29(12-9-23)13-10-24/h1-7,14,30H,8-13,23-24H2,(H,25,26,27,28)
InChIKeyVWXWMIDSJDZKHU-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.76
Rot. Bonds10

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

4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 46232027) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID46232027
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESNCCN(CCN)c1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C21H26FN7O/c22-17-3-1-2-16(14-17)19-26-20(25-11-8-15-4-6-18(30)7-5-15)28-21(27-19)29(12-9-23)13-10-24/h1-7,14,30H,8-13,23-24H2,(H,25,26,27,28)
InChIKeyVWXWMIDSJDZKHU-UHFFFAOYSA-N
XLogP1.76
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 46232027) is 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is NCCN(CCN)c1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is VWXWMIDSJDZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O/c22-17-3-1-2-16(14-17)19-26-20(25-11-8-15-4-6-18(30)7-5-15)28-21(27-19)29(12-9-23)13-10-24/h1-7,14,30H,8-13,23-24H2,(H,25,26,27,28).
What are the key properties of 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 411.49 g/mol, XLogP of 1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[bis(2-aminoethyl)amino]-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 46232027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).