N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine

C24H24ClN7O — CID 158021914

IUPACN-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(NC3=NCC(c4ccc(Cl)cc4)=C3)nc(Oc3ccccc3)n2)CC1
InChIInChI=1S/C24H24ClN7O/c1-31-11-13-32(14-12-31)23-28-22(29-24(30-23)33-20-5-3-2-4-6-20)27-21-15-18(16-26-21)17-7-9-19(25)10-8-17/h2-10,15H,11-14,16H2,1H3,(H,26,27,28,29,30)
InChIKeyOAAULEZQXULUKV-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.98
Rot. Bonds5

About N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine

N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine (PubChem CID 158021914) has the molecular formula C24H24ClN7O and a molecular weight of 461.96 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine
PubChem CID158021914
Molecular FormulaC24H24ClN7O
Molecular Weight461.96 g/mol
Exact Mass461.17
IUPAC NameN-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(NC3=NCC(c4ccc(Cl)cc4)=C3)nc(Oc3ccccc3)n2)CC1
InChIInChI=1S/C24H24ClN7O/c1-31-11-13-32(14-12-31)23-28-22(29-24(30-23)33-20-5-3-2-4-6-20)27-21-15-18(16-26-21)17-7-9-19(25)10-8-17/h2-10,15H,11-14,16H2,1H3,(H,26,27,28,29,30)
InChIKeyOAAULEZQXULUKV-UHFFFAOYSA-N
XLogP3.98
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
CID 158610745
4-(4-chlorophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 158770124
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
N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936399
4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 160724582
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
4-methoxy-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
CID 1077239
4-methoxy-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 80767737
N-[4-(4-chlorophenyl)pyrimidin-2-yl]-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 70815698
4-phenoxy-N-phenyl-6-(4-phenylphenoxy)-1,3,5-triazin-2-amine
CID 163712308
4-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]benzonitrile
CID 56694179
N-(3-chloro-4-methoxyphenyl)-4-methoxy-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 2901969

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine (CID 158021914) is N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine is CN1CCN(c2nc(NC3=NCC(c4ccc(Cl)cc4)=C3)nc(Oc3ccccc3)n2)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine?
The InChIKey is OAAULEZQXULUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O/c1-31-11-13-32(14-12-31)23-28-22(29-24(30-23)33-20-5-3-2-4-6-20)27-21-15-18(16-26-21)17-7-9-19(25)10-8-17/h2-10,15H,11-14,16H2,1H3,(H,26,27,28,29,30).
What are the key properties of N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine?
N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine has a molecular weight of 461.96 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 158021914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).