2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine

C25H28N6O2S — CID 59612428

IUPAC2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
SMILESCN1CCN(c2ccc(Cc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29-13-15-30(16-14-29)21-10-8-19(9-11-21)17-24-27-25-23(7-4-12-31(25)28-24)26-20-5-3-6-22(18-20)34(2,32)33/h3-12,18,26H,13-17H2,1-2H3
InChIKeyHPNCKKUZOUXRKU-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.22
Rot. Bonds6

About 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine

2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine (PubChem CID 59612428) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine.

Molecular Properties

Compound Name2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
PubChem CID59612428
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
SMILESCN1CCN(c2ccc(Cc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29-13-15-30(16-14-29)21-10-8-19(9-11-21)17-24-27-25-23(7-4-12-31(25)28-24)26-20-5-3-6-22(18-20)34(2,32)33/h3-12,18,26H,13-17H2,1-2H3
InChIKeyHPNCKKUZOUXRKU-UHFFFAOYSA-N
XLogP3.22
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
The IUPAC name of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine (CID 59612428) is 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine.
What is the SMILES notation for 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
The canonical SMILES for 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine is CN1CCN(c2ccc(Cc3nc4c(Nc5cccc(S(C)(=O)=O)c5)cccn4n3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
The InChIKey is HPNCKKUZOUXRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-29-13-15-30(16-14-29)21-10-8-19(9-11-21)17-24-27-25-23(7-4-12-31(25)28-24)26-20-5-3-6-22(18-20)34(2,32)33/h3-12,18,26H,13-17H2,1-2H3.
What are the key properties of 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine?
2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine has a molecular weight of 476.61 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine is sourced from PubChem (CID 59612428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).