1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C25H27N7O — CID 91526892

IUPAC1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cccc(-c2cccc3nc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)nn23)c1
InChIInChI=1S/C25H27N7O/c1-18-5-3-6-19(17-18)22-7-4-8-23-27-24(29-32(22)23)28-25(33)26-20-9-11-21(12-10-20)31-15-13-30(2)14-16-31/h3-12,17H,13-16H2,1-2H3,(H2,26,28,29,33)
InChIKeyDHBQDRFGXDCSJV-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.10
Rot. Bonds4

About 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 91526892) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID91526892
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cccc(-c2cccc3nc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)nn23)c1
InChIInChI=1S/C25H27N7O/c1-18-5-3-6-19(17-18)22-7-4-8-23-27-24(29-32(22)23)28-25(33)26-20-9-11-21(12-10-20)31-15-13-30(2)14-16-31/h3-12,17H,13-16H2,1-2H3,(H2,26,28,29,33)
InChIKeyDHBQDRFGXDCSJV-UHFFFAOYSA-N
XLogP4.10
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59186532
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea
CID 112984463
2-(N-ethyl-3-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109010683
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 178066207
1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 91526892) is 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cccc(-c2cccc3nc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)nn23)c1.
What is the InChIKey of 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is DHBQDRFGXDCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-18-5-3-6-19(17-18)22-7-4-8-23-27-24(29-32(22)23)28-25(33)26-20-9-11-21(12-10-20)31-15-13-30(2)14-16-31/h3-12,17H,13-16H2,1-2H3,(H2,26,28,29,33).
What are the key properties of 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 441.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 91526892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).