[3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate

C29H28N8O6S2 — CID 90102666

About [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate

[3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate (PubChem CID 90102666) has the molecular formula C29H28N8O6S2 and a molecular weight of 648.73 g/mol. Its IUPAC name is [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate
• PubChem CID: 90102666
• Molecular Formula: C29H28N8O6S2
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.16
• IUPAC Name: [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc(OS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C29H28N8O6S2/c1-17-10-11-36-25(17)29(38)37(21-8-6-5-7-9-21)28(34-36)18(2)33-27-24-23(15-30-26(24)31-16-32-27)19-12-20(35-44(3,39)40)14-22(13-19)43-45(4,41)42/h5-16,18,35H,1-4H3,(H2,30,31,32,33)
• InChIKey: RRZCHZKKFOYNLW-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 182.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate?

The IUPAC name of [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate (CID 90102666) is [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate.

What is the SMILES notation for [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate?

The canonical SMILES for [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate is Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc(OS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate?

The InChIKey is RRZCHZKKFOYNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O6S2/c1-17-10-11-36-25(17)29(38)37(21-8-6-5-7-9-21)28(34-36)18(2)33-27-24-23(15-30-26(24)31-16-32-27)19-12-20(35-44(3,39)40)14-22(13-19)43-45(4,41)42/h5-16,18,35H,1-4H3,(H2,30,31,32,33).

What are the key properties of [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate?

[3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate has a molecular weight of 648.73 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate is sourced from PubChem (CID 90102666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).