N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide

C27H29N7O2S — CID 67481569

IUPACN-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1C#Cc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12
InChIInChI=1S/C27H29N7O2S/c1-3-37(35,36)31-25-12-5-4-8-21(25)13-14-22-9-7-15-34-26(22)29-27(30-34)28-23-10-6-11-24(20-23)33-18-16-32(2)17-19-33/h4-12,15,20,31H,3,16-19H2,1-2H3,(H,28,30)
InChIKeyQZNXPCHESMNRIC-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.39
Rot. Bonds6

About N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide

N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide (PubChem CID 67481569) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide
PubChem CID67481569
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC NameN-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1C#Cc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12
InChIInChI=1S/C27H29N7O2S/c1-3-37(35,36)31-25-12-5-4-8-21(25)13-14-22-9-7-15-34-26(22)29-27(30-34)28-23-10-6-11-24(20-23)33-18-16-32(2)17-19-33/h4-12,15,20,31H,3,16-19H2,1-2H3,(H,28,30)
InChIKeyQZNXPCHESMNRIC-UHFFFAOYSA-N
XLogP3.39
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
CID 70826743
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxymethyl]benzonitrile
CID 59612638
2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 59612428
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 67478816
2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 91158260
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
CID 67479148
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 68779470
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide (CID 67481569) is N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1C#Cc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12.
What is the InChIKey of N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide?
The InChIKey is QZNXPCHESMNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-3-37(35,36)31-25-12-5-4-8-21(25)13-14-22-9-7-15-34-26(22)29-27(30-34)28-23-10-6-11-24(20-23)33-18-16-32(2)17-19-33/h4-12,15,20,31H,3,16-19H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide?
N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide has a molecular weight of 515.64 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 67481569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).