1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea

C29H28ClFN8O — CID 175221977

IUPAC1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea
SMILESCN1CCN(c2nc(C=Cc3cccc(Cl)c3)nc(Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C29H28ClFN8O/c1-38-15-17-39(18-16-38)28-36-26(14-5-20-3-2-4-21(30)19-20)35-27(37-28)32-23-10-12-25(13-11-23)34-29(40)33-24-8-6-22(31)7-9-24/h2-14,19H,15-18H2,1H3,(H2,33,34,40)(H,32,35,36,37)
InChIKeyAMEHJICWVGGPEG-UHFFFAOYSA-N
MW559.05 g/mol
LogP5.97
Rot. Bonds7

About 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea

1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 175221977) has the molecular formula C29H28ClFN8O and a molecular weight of 559.05 g/mol. Its IUPAC name is 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea
PubChem CID175221977
Molecular FormulaC29H28ClFN8O
Molecular Weight559.05 g/mol
Exact Mass558.21
IUPAC Name1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea
SMILESCN1CCN(c2nc(C=Cc3cccc(Cl)c3)nc(Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C29H28ClFN8O/c1-38-15-17-39(18-16-38)28-36-26(14-5-20-3-2-4-21(30)19-20)35-27(37-28)32-23-10-12-25(13-11-23)34-29(40)33-24-8-6-22(31)7-9-24/h2-14,19H,15-18H2,1H3,(H2,33,34,40)(H,32,35,36,37)
InChIKeyAMEHJICWVGGPEG-UHFFFAOYSA-N
XLogP5.97
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea (CID 175221977) is 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea is CN1CCN(c2nc(C=Cc3cccc(Cl)c3)nc(Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is AMEHJICWVGGPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN8O/c1-38-15-17-39(18-16-38)28-36-26(14-5-20-3-2-4-21(30)19-20)35-27(37-28)32-23-10-12-25(13-11-23)34-29(40)33-24-8-6-22(31)7-9-24/h2-14,19H,15-18H2,1H3,(H2,33,34,40)(H,32,35,36,37).
What are the key properties of 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 559.05 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 175221977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).