4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one

C22H22ClN7O — CID 157058076

IUPAC4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one
SMILESO=C1CN(c2nc(/C=C/c3cccc(Cl)c3)nc(NC3=NCC(C4CC4)=C3)n2)CCN1
InChIInChI=1S/C22H22ClN7O/c23-17-3-1-2-14(10-17)4-7-18-26-21(27-19-11-16(12-25-19)15-5-6-15)29-22(28-18)30-9-8-24-20(31)13-30/h1-4,7,10-11,15H,5-6,8-9,12-13H2,(H,24,31)(H,25,26,27,28,29)/b7-4+
InChIKeyKWXHPMKRCRFUHW-QPJJXVBHSA-N
MW435.92 g/mol
LogP2.79
Rot. Bonds5

About 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one

4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one (PubChem CID 157058076) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one
PubChem CID157058076
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one
SMILESO=C1CN(c2nc(/C=C/c3cccc(Cl)c3)nc(NC3=NCC(C4CC4)=C3)n2)CCN1
InChIInChI=1S/C22H22ClN7O/c23-17-3-1-2-14(10-17)4-7-18-26-21(27-19-11-16(12-25-19)15-5-6-15)29-22(28-18)30-9-8-24-20(31)13-30/h1-4,7,10-11,15H,5-6,8-9,12-13H2,(H,24,31)(H,25,26,27,28,29)/b7-4+
InChIKeyKWXHPMKRCRFUHW-QPJJXVBHSA-N
XLogP2.79
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(E)-2-(3-chlorophenyl)ethenyl]-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-amine
CID 158199669
N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-(4-methyl-1,4-diazepan-1-yl)-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,5-triazin-2-amine;4-(4-methylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,5-triazin-2-amine;4-morpholin-4-yl-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,5-triazin-2-amine;4-piperazin-1-yl-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,5-triazin-2-amine;N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-4-pyrrolidin-1-yl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,5-triazin-2-amine
CID 158755834
2-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[(E)-2-(3-fluorophenyl)ethenyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 159401640
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
6-[(E)-2-(3-chlorophenyl)ethenyl]-4-N-(4-dimethylphosphorylphenyl)-2-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-1,3,5-triazine-2,4-diamine;1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol;6-[(E)-2-(3-chlorophenyl)ethenyl]-4-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]-2-N-(1-pyridin-4-ylethyl)-1,3,5-triazine-2,4-diamine;N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-(4-methylpiperazin-1-yl)-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-amine;4-(4-methylpiperazin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-amine
CID 158395646
1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol
CID 158925393
4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 159041446
1-[[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]-1,3,5-triazin-2-yl]amino]-3-morpholin-4-ylpropan-2-ol
CID 158395651
4-(4-chloro-2-fluorophenyl)piperazin-2-one
CID 156503488
1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 175222137
1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 138469737
4-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)piperazin-2-one
CID 62868187

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one?
The IUPAC name of 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one (CID 157058076) is 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one is O=C1CN(c2nc(/C=C/c3cccc(Cl)c3)nc(NC3=NCC(C4CC4)=C3)n2)CCN1.
What is the InChIKey of 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one?
The InChIKey is KWXHPMKRCRFUHW-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H22ClN7O/c23-17-3-1-2-14(10-17)4-7-18-26-21(27-19-11-16(12-25-19)15-5-6-15)29-22(28-18)30-9-8-24-20(31)13-30/h1-4,7,10-11,15H,5-6,8-9,12-13H2,(H,24,31)(H,25,26,27,28,29)/b7-4+.
What are the key properties of 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one?
4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one has a molecular weight of 435.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(3-chlorophenyl)ethenyl]-6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]piperazin-2-one is sourced from PubChem (CID 157058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).