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

C25H28N6O2S — CID 67478763

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc4c(-c5ccc(CS(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29-14-16-30(17-15-29)22-11-9-21(10-12-22)26-25-27-24-23(4-3-13-31(24)28-25)20-7-5-19(6-8-20)18-34(2,32)33/h3-13H,14-18H2,1-2H3,(H,26,28)
InChIKeyKPMKSQBHJBIPFP-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.44
Rot. Bonds6

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 67478763) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID67478763
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc4c(-c5ccc(CS(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29-14-16-30(17-15-29)22-11-9-21(10-12-22)26-25-27-24-23(4-3-13-31(24)28-25)20-7-5-19(6-8-20)18-34(2,32)33/h3-13H,14-18H2,1-2H3,(H,26,28)
InChIKeyKPMKSQBHJBIPFP-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 67478763) is N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(c2ccc(Nc3nc4c(-c5ccc(CS(C)(=O)=O)cc5)cccn4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is KPMKSQBHJBIPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-29-14-16-30(17-15-29)22-11-9-21(10-12-22)26-25-27-24-23(4-3-13-31(24)28-25)20-7-5-19(6-8-20)18-34(2,32)33/h3-13H,14-18H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 476.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-8-[4-(methylsulfonylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 67478763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).