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

C28H31FN6O — CID 156597627

IUPAC(E)-1-[4-[[4,6-di(piperidin-1-yl)-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(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C28H31FN6O/c29-23-12-7-21(8-13-23)9-16-25(36)22-10-14-24(15-11-22)30-26-31-27(34-17-3-1-4-18-34)33-28(32-26)35-19-5-2-6-20-35/h7-16H,1-6,17-20H2,(H,30,31,32,33)/b16-9+
InChIKeyMVDIGLWSNUMNGP-CXUHLZMHSA-N
MW486.60 g/mol
LogP5.63
Rot. Bonds7

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

(E)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 156597627) has the molecular formula C28H31FN6O and a molecular weight of 486.60 g/mol. Its IUPAC name is (E)-1-[4-[[4,6-di(piperidin-1-yl)-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-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID156597627
Molecular FormulaC28H31FN6O
Molecular Weight486.60 g/mol
Exact Mass486.25
IUPAC Name(E)-1-[4-[[4,6-di(piperidin-1-yl)-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(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C28H31FN6O/c29-23-12-7-21(8-13-23)9-16-25(36)22-10-14-24(15-11-22)30-26-31-27(34-17-3-1-4-18-34)33-28(32-26)35-19-5-2-6-20-35/h7-16H,1-6,17-20H2,(H,30,31,32,33)/b16-9+
InChIKeyMVDIGLWSNUMNGP-CXUHLZMHSA-N
XLogP5.63
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-di(piperidin-1-yl)-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-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 156597627) is (E)-1-[4-[[4,6-di(piperidin-1-yl)-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-di(piperidin-1-yl)-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-di(piperidin-1-yl)-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(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of (E)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is MVDIGLWSNUMNGP-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H31FN6O/c29-23-12-7-21(8-13-23)9-16-25(36)22-10-14-24(15-11-22)30-26-31-27(34-17-3-1-4-18-34)33-28(32-26)35-19-5-2-6-20-35/h7-16H,1-6,17-20H2,(H,30,31,32,33)/b16-9+.
What are the key properties of (E)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 486.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 156597627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).