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

C24H28ClN7 — CID 158199669

IUPAC4-[(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
SMILESCN1CCCN(c2nc(/C=C/c3cccc(Cl)c3)nc(NC3=NCC(C4CC4)=C3)n2)CC1
InChIInChI=1S/C24H28ClN7/c1-31-10-3-11-32(13-12-31)24-29-21(9-6-17-4-2-5-20(25)14-17)27-23(30-24)28-22-15-19(16-26-22)18-7-8-18/h2,4-6,9,14-15,18H,3,7-8,10-13,16H2,1H3,(H,26,27,28,29,30)/b9-6+
InChIKeyVEFXAHBKXQQAKB-RMKNXTFCSA-N
MW449.99 g/mol
LogP4.00
Rot. Bonds5

About 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

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 (PubChem CID 158199669) has the molecular formula C24H28ClN7 and a molecular weight of 449.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID158199669
Molecular FormulaC24H28ClN7
Molecular Weight449.99 g/mol
Exact Mass449.21
IUPAC Name4-[(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
SMILESCN1CCCN(c2nc(/C=C/c3cccc(Cl)c3)nc(NC3=NCC(C4CC4)=C3)n2)CC1
InChIInChI=1S/C24H28ClN7/c1-31-10-3-11-32(13-12-31)24-29-21(9-6-17-4-2-5-20(25)14-17)27-23(30-24)28-22-15-19(16-26-22)18-7-8-18/h2,4-6,9,14-15,18H,3,7-8,10-13,16H2,1H3,(H,26,27,28,29,30)/b9-6+
InChIKeyVEFXAHBKXQQAKB-RMKNXTFCSA-N
XLogP4.00
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea
CID 175221977
2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
CID 160622520
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
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-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
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
2-N-(3-chlorophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736345
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
2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 6229210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCN(c2nc(/C=C/c3cccc(Cl)c3)nc(NC3=NCC(C4CC4)=C3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is VEFXAHBKXQQAKB-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H28ClN7/c1-31-10-3-11-32(13-12-31)24-29-21(9-6-17-4-2-5-20(25)14-17)27-23(30-24)28-22-15-19(16-26-22)18-7-8-18/h2,4-6,9,14-15,18H,3,7-8,10-13,16H2,1H3,(H,26,27,28,29,30)/b9-6+.
What are the key properties of 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?
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 has a molecular weight of 449.99 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).