N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide

C27H32N6O3S — CID 59612481

IUPACN-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide
SMILESCN(Cc1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O
InChIInChI=1S/C27H32N6O3S/c1-31(37(2,34)35)20-21-7-5-8-22(19-21)25-9-6-16-33-26(25)29-27(30-33)28-23-10-12-24(13-11-23)36-18-17-32-14-3-4-15-32/h5-13,16,19H,3-4,14-15,17-18,20H2,1-2H3,(H,28,30)
InChIKeyYCKHWUPMSDZLDQ-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.01
Rot. Bonds10

About N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide

N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide (PubChem CID 59612481) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide
PubChem CID59612481
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC NameN-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide
SMILESCN(Cc1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O
InChIInChI=1S/C27H32N6O3S/c1-31(37(2,34)35)20-21-7-5-8-22(19-21)25-9-6-16-33-26(25)29-27(30-33)28-23-10-12-24(13-11-23)36-18-17-32-14-3-4-15-32/h5-13,16,19H,3-4,14-15,17-18,20H2,1-2H3,(H,28,30)
InChIKeyYCKHWUPMSDZLDQ-UHFFFAOYSA-N
XLogP4.01
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
N3-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N6-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 25154877
N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 54764682
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
N-(4-ethoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 875439
5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11237028
N-(4-{[2-(dimethylamino)ethyl]oxy}-phenyl)-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11372661
N3-(2,6-dimethylphenyl)-N6-(3-fluoro-4-(3-(piperidin-1-yl)propoxy)phenyl)-1-(3-methoxy-3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 16048979
N3-(2,6-dimethylphenyl)-N6-(3-fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(3-methoxy-3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 25263033
4-[2-(2-Methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2,6-dimethylphenol
CID 53233539
8-(2-Methoxyphenyl)-N-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 57502377
N-(4-methoxyphenyl)-7-(2,4,6-trimethylphenoxy)pyrazolo[1,5-a]pyrimidin-5-amine
CID 74539103

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide (CID 59612481) is N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide is CN(Cc1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is YCKHWUPMSDZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-31(37(2,34)35)20-21-7-5-8-22(19-21)25-9-6-16-33-26(25)29-27(30-33)28-23-10-12-24(13-11-23)36-18-17-32-14-3-4-15-32/h5-13,16,19H,3-4,14-15,17-18,20H2,1-2H3,(H,28,30).
What are the key properties of N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide?
N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 520.66 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59612481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).