(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one

C22H23FN6O3 — CID 155816396

IUPAC(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1
InChIInChI=1S/C22H23FN6O3/c23-17-6-1-15(2-7-17)3-10-19(32)16-4-8-18(9-5-16)26-22-28-20(24-11-13-30)27-21(29-22)25-12-14-31/h1-10,30-31H,11-14H2,(H3,24,25,26,27,28,29)/b10-3+
InChIKeyGXEFMHGCLYQLHO-XCVCLJGOSA-N
MW438.46 g/mol
LogP2.46
Rot. Bonds11

About (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 155816396) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID155816396
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1
InChIInChI=1S/C22H23FN6O3/c23-17-6-1-15(2-7-17)3-10-19(32)16-4-8-18(9-5-16)26-22-28-20(24-11-13-30)27-21(29-22)25-12-14-31/h1-10,30-31H,11-14H2,(H3,24,25,26,27,28,29)/b10-3+
InChIKeyGXEFMHGCLYQLHO-XCVCLJGOSA-N
XLogP2.46
TPSA132.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 155816396) is (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1.
What is the InChIKey of (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is GXEFMHGCLYQLHO-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H23FN6O3/c23-17-6-1-15(2-7-17)3-10-19(32)16-4-8-18(9-5-16)26-22-28-20(24-11-13-30)27-21(29-22)25-12-14-31/h1-10,30-31H,11-14H2,(H3,24,25,26,27,28,29)/b10-3+.
What are the key properties of (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 438.46 g/mol, XLogP of 2.46, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 155816396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).