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

C28H31BrN6O — CID 156598195

IUPAC(E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C28H31BrN6O/c29-23-9-7-8-21(20-23)10-15-25(36)22-11-13-24(14-12-22)30-26-31-27(34-16-3-1-4-17-34)33-28(32-26)35-18-5-2-6-19-35/h7-15,20H,1-6,16-19H2,(H,30,31,32,33)/b15-10+
InChIKeyXBTQWYWZAWPTOI-XNTDXEJSSA-N
MW547.50 g/mol
LogP6.25
Rot. Bonds7

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

(E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one (PubChem CID 156598195) has the molecular formula C28H31BrN6O and a molecular weight of 547.50 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one
PubChem CID156598195
Molecular FormulaC28H31BrN6O
Molecular Weight547.50 g/mol
Exact Mass546.17
IUPAC Name(E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C28H31BrN6O/c29-23-9-7-8-21(20-23)10-15-25(36)22-11-13-24(14-12-22)30-26-31-27(34-16-3-1-4-17-34)33-28(32-26)35-18-5-2-6-19-35/h7-15,20H,1-6,16-19H2,(H,30,31,32,33)/b15-10+
InChIKeyXBTQWYWZAWPTOI-XNTDXEJSSA-N
XLogP6.25
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.25
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)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one (CID 156598195) is (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(Br)c1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one?
The InChIKey is XBTQWYWZAWPTOI-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H31BrN6O/c29-23-9-7-8-21(20-23)10-15-25(36)22-11-13-24(14-12-22)30-26-31-27(34-16-3-1-4-17-34)33-28(32-26)35-18-5-2-6-19-35/h7-15,20H,1-6,16-19H2,(H,30,31,32,33)/b15-10+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one has a molecular weight of 547.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 156598195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).