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

C27H33N7O3S — CID 59612604

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

N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 59612604) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide
• PubChem CID: 59612604
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide
• SMILES: CN(Cc1ccccc1Nc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O
• InChI: InChI=1S/C27H33N7O3S/c1-32(38(2,35)36)20-21-8-3-4-9-24(21)29-25-10-7-17-34-26(25)30-27(31-34)28-22-11-13-23(14-12-22)37-19-18-33-15-5-6-16-33/h3-4,7-14,17,29H,5-6,15-16,18-20H2,1-2H3,(H,28,31)
• InChIKey: ITLQJJUECDTTJJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide (CID 59612604) is N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide is CN(Cc1ccccc1Nc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide?

The InChIKey is ITLQJJUECDTTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-32(38(2,35)36)20-21-8-3-4-9-24(21)29-25-10-7-17-34-26(25)30-27(31-34)28-22-11-13-23(14-12-22)37-19-18-33-15-5-6-16-33/h3-4,7-14,17,29H,5-6,15-16,18-20H2,1-2H3,(H,28,31).

What are the key properties of N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide?

N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 535.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[2-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59612604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).