N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide

C25H30N8O2S — CID 59612400

About N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide (PubChem CID 59612400) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide
• PubChem CID: 59612400
• Molecular Formula: C25H30N8O2S
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide
• SMILES: CN1CCN(c2ccc(Cc3nc4c(Nc5cccnc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
• InChI: InChI=1S/C25H30N8O2S/c1-30-14-16-32(17-15-30)20-10-8-19(9-11-20)18-23-28-25-22(7-5-13-33(25)29-23)27-21-6-4-12-26-24(21)31(2)36(3,34)35/h4-13,27H,14-18H2,1-3H3
• InChIKey: MUZBROFXIQYFFQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide (CID 59612400) is N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide is CN1CCN(c2ccc(Cc3nc4c(Nc5cccnc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1.

What is the InChIKey of N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?

The InChIKey is MUZBROFXIQYFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-30-14-16-32(17-15-30)20-10-8-19(9-11-20)18-23-28-25-22(7-5-13-33(25)29-23)27-21-6-4-12-26-24(21)31(2)36(3,34)35/h4-13,27H,14-18H2,1-3H3.

What are the key properties of N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?

N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide has a molecular weight of 506.64 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 59612400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).