furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone

C28H27N7O2 — CID 22433766

IUPACfuran-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2nc3nc(C)cc(Nc4ccc(N5CCN(C(=O)c6ccco6)CC5)cc4)n3n2)cc1
InChIInChI=1S/C28H27N7O2/c1-19-5-7-21(8-6-19)26-31-28-29-20(2)18-25(35(28)32-26)30-22-9-11-23(12-10-22)33-13-15-34(16-14-33)27(36)24-4-3-17-37-24/h3-12,17-18,30H,13-16H2,1-2H3
InChIKeyGYTZKGNSOFEMCU-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.71
Rot. Bonds5

About furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone

furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone (PubChem CID 22433766) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone
PubChem CID22433766
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Namefuran-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2nc3nc(C)cc(Nc4ccc(N5CCN(C(=O)c6ccco6)CC5)cc4)n3n2)cc1
InChIInChI=1S/C28H27N7O2/c1-19-5-7-21(8-6-19)26-31-28-29-20(2)18-25(35(28)32-26)30-22-9-11-23(12-10-22)33-13-15-34(16-14-33)27(36)24-4-3-17-37-24/h3-12,17-18,30H,13-16H2,1-2H3
InChIKeyGYTZKGNSOFEMCU-UHFFFAOYSA-N
XLogP4.71
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(2-fluorophenyl)-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone
CID 22433767
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 53045960
[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 22431925
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
1-[4-[2-chloro-4-[(5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 22433897
methyl 4-[[2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 20961731
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 3161566
furan-2-yl-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 646747
furan-2-yl-[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 7178192
[4-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923817

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone (CID 22433766) is furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone is Cc1ccc(-c2nc3nc(C)cc(Nc4ccc(N5CCN(C(=O)c6ccco6)CC5)cc4)n3n2)cc1.
What is the InChIKey of furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?
The InChIKey is GYTZKGNSOFEMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-19-5-7-21(8-6-19)26-31-28-29-20(2)18-25(35(28)32-26)30-22-9-11-23(12-10-22)33-13-15-34(16-14-33)27(36)24-4-3-17-37-24/h3-12,17-18,30H,13-16H2,1-2H3.
What are the key properties of furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone?
furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone has a molecular weight of 493.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[4-[[5-methyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22433766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).