4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

C24H29N7O — CID 10950078

IUPAC4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NC/C=C/c3ccccc3)nc(N3CCNCC3)n2)cc1
InChIInChI=1S/C24H29N7O/c32-21-10-8-20(9-11-21)12-14-27-23-28-22(26-13-4-7-19-5-2-1-3-6-19)29-24(30-23)31-17-15-25-16-18-31/h1-11,25,32H,12-18H2,(H2,26,27,28,29,30)/b7-4+
InChIKeyMYWMXSJPLVTXFS-QPJJXVBHSA-N
MW431.54 g/mol
LogP2.77
Rot. Bonds9

About 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 10950078) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID10950078
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NC/C=C/c3ccccc3)nc(N3CCNCC3)n2)cc1
InChIInChI=1S/C24H29N7O/c32-21-10-8-20(9-11-21)12-14-27-23-28-22(26-13-4-7-19-5-2-1-3-6-19)29-24(30-23)31-17-15-25-16-18-31/h1-11,25,32H,12-18H2,(H2,26,27,28,29,30)/b7-4+
InChIKeyMYWMXSJPLVTXFS-QPJJXVBHSA-N
XLogP2.77
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 10950078) is 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NC/C=C/c3ccccc3)nc(N3CCNCC3)n2)cc1.
What is the InChIKey of 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is MYWMXSJPLVTXFS-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H29N7O/c32-21-10-8-20(9-11-21)12-14-27-23-28-22(26-13-4-7-19-5-2-1-3-6-19)29-24(30-23)31-17-15-25-16-18-31/h1-11,25,32H,12-18H2,(H2,26,27,28,29,30)/b7-4+.
What are the key properties of 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 431.54 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[(E)-3-phenylprop-2-enyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 10950078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).