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

C25H28N6O2S — CID 67481480

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29-14-16-30(17-15-29)18-19-5-9-21(10-6-19)26-25-27-24-23(4-3-13-31(24)28-25)20-7-11-22(12-8-20)34(2,32)33/h3-13H,14-18H2,1-2H3,(H,26,28)
InChIKeyAIBAKAUVZZZFCN-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.29
Rot. Bonds6

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

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 67481480) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID67481480
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIInChI=1S/C25H28N6O2S/c1-29-14-16-30(17-15-29)18-19-5-9-21(10-6-19)26-25-27-24-23(4-3-13-31(24)28-25)20-7-11-22(12-8-20)34(2,32)33/h3-13H,14-18H2,1-2H3,(H,26,28)
InChIKeyAIBAKAUVZZZFCN-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 67481480) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(Cc2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is AIBAKAUVZZZFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-29-14-16-30(17-15-29)18-19-5-9-21(10-6-19)26-25-27-24-23(4-3-13-31(24)28-25)20-7-11-22(12-8-20)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)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 476.61 g/mol, XLogP of 3.29, 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)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 67481480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).