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

C28H35N7O3S — CID 59612625

About N-methyl-N-[[2-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]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]methyl]phenyl]methyl]methanesulfonamide (PubChem CID 59612625) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 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]methyl]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]methyl]phenyl]methyl]methanesulfonamide
• PubChem CID: 59612625
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-methyl-N-[[2-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]phenyl]methyl]methanesulfonamide
• SMILES: CN(Cc1ccccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O
• InChI: InChI=1S/C28H35N7O3S/c1-33(39(2,36)37)21-23-9-4-3-8-22(23)20-29-26-10-7-17-35-27(26)31-28(32-35)30-24-11-13-25(14-12-24)38-19-18-34-15-5-6-16-34/h3-4,7-14,17,29H,5-6,15-16,18-21H2,1-2H3,(H,30,32)
• InChIKey: UTILGGVSXFQUPI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.95
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]methyl]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]methyl]phenyl]methyl]methanesulfonamide (CID 59612625) is N-methyl-N-[[2-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]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]methyl]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]methyl]phenyl]methyl]methanesulfonamide is CN(Cc1ccccc1CNc1cccn2nc(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]methyl]phenyl]methyl]methanesulfonamide?

The InChIKey is UTILGGVSXFQUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-33(39(2,36)37)21-23-9-4-3-8-22(23)20-29-26-10-7-17-35-27(26)31-28(32-35)30-24-11-13-25(14-12-24)38-19-18-34-15-5-6-16-34/h3-4,7-14,17,29H,5-6,15-16,18-21H2,1-2H3,(H,30,32).

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]methyl]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]methyl]phenyl]methyl]methanesulfonamide has a molecular weight of 549.70 g/mol, XLogP of 3.95, 12 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]methyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59612625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).