N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide

C27H33N7O2S — CID 59612594

IUPACN-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIInChI=1S/C27H33N7O2S/c1-32-17-14-21(15-18-32)20-10-12-23(13-11-20)28-27-30-26-25(9-6-16-34(26)31-27)29-24-8-5-4-7-22(24)19-33(2)37(3,35)36/h4-13,16,21,29H,14-15,17-19H2,1-3H3,(H,28,31)
InChIKeyPQMQIOLFJSAPGI-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.42
Rot. Bonds8

About N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide

N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 59612594) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID59612594
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC NameN-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIInChI=1S/C27H33N7O2S/c1-32-17-14-21(15-18-32)20-10-12-23(13-11-20)28-27-30-26-25(9-6-16-34(26)31-27)29-24-8-5-4-7-22(24)19-33(2)37(3,35)36/h4-13,16,21,29H,14-15,17-19H2,1-3H3,(H,28,31)
InChIKeyPQMQIOLFJSAPGI-UHFFFAOYSA-N
XLogP4.42
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-methyl-N-[[2-[[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]phenyl]methyl]methanesulfonamide
CID 67479082
2-N,8-N-bis(2-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
CID 67479025
2-[4-[4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 59612607
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-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-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide
CID 67478760
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[8-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 121435010
2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434766
cyclopropylmethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121435007
ethane;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;propane
CID 143916044
2-[1-[2-[4-[1-[methyl-(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]oxyacetonitrile
CID 130315775
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 147195868

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide (CID 59612594) is N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide is CN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1.
What is the InChIKey of N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is PQMQIOLFJSAPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-32-17-14-21(15-18-32)20-10-12-23(13-11-20)28-27-30-26-25(9-6-16-34(26)31-27)29-24-8-5-4-7-22(24)19-33(2)37(3,35)36/h4-13,16,21,29H,14-15,17-19H2,1-3H3,(H,28,31).
What are the key properties of N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide?
N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 519.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59612594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).