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

C24H25N7O2 — CID 133287591

IUPACmethyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(Nc3cc(-c4ccccc4)nc4ncnn34)cc2)CC1
InChIInChI=1S/C24H25N7O2/c1-33-23(32)16-29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-22-15-21(18-5-3-2-4-6-18)28-24-25-17-26-31(22)24/h2-10,15,17,27H,11-14,16H2,1H3
InChIKeyOGNSQANRIRUHML-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.83
Rot. Bonds6

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

methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate (PubChem CID 133287591) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate
PubChem CID133287591
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Namemethyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(Nc3cc(-c4ccccc4)nc4ncnn34)cc2)CC1
InChIInChI=1S/C24H25N7O2/c1-33-23(32)16-29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-22-15-21(18-5-3-2-4-6-18)28-24-25-17-26-31(22)24/h2-10,15,17,27H,11-14,16H2,1H3
InChIKeyOGNSQANRIRUHML-UHFFFAOYSA-N
XLogP2.83
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[4-(2-methylsulfonylethyl)phenyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133398019
[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 22431925
N-(2,3-dihydro-1H-inden-5-yl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227263
2,2-dimethyl-3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanamide
CID 60507623
2-[4-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 46094632
methyl 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 133275678
methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
CID 133287561
methyl (2R)-3,3-dimethyl-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoate
CID 95975565
N-(2-methyl-2-methylsulfanylpropyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133327350
N-[2-methyl-4-(4-methylpiperazin-1-yl)butan-2-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133481260
5-phenyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133307274
5-phenyl-N-(1-phenylpyrrolidin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133292343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate (CID 133287591) is methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccc(Nc3cc(-c4ccccc4)nc4ncnn34)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate?
The InChIKey is OGNSQANRIRUHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-33-23(32)16-29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-22-15-21(18-5-3-2-4-6-18)28-24-25-17-26-31(22)24/h2-10,15,17,27H,11-14,16H2,1H3.
What are the key properties of methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate?
methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate has a molecular weight of 443.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 133287591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).