N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C27H30N8O3S — CID 66712488

About N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 66712488) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 66712488
• Molecular Formula: C27H30N8O3S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
• SMILES: CN(c1ccccc1-c1ccc2cnc(Nc3ccc4nn(CCN5CCOCC5)cc4c3)nn12)S(C)(=O)=O
• InChI: InChI=1S/C27H30N8O3S/c1-32(39(2,36)37)25-6-4-3-5-23(25)26-10-8-22-18-28-27(31-35(22)26)29-21-7-9-24-20(17-21)19-34(30-24)12-11-33-13-15-38-16-14-33/h3-10,17-19H,11-16H2,1-2H3,(H,29,31)
• InChIKey: AEGHCGVZEUVNMY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 66712488) is N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CN(c1ccccc1-c1ccc2cnc(Nc3ccc4nn(CCN5CCOCC5)cc4c3)nn12)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

The InChIKey is AEGHCGVZEUVNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-32(39(2,36)37)25-6-4-3-5-23(25)26-10-8-22-18-28-27(31-35(22)26)29-21-7-9-24-20(17-21)19-34(30-24)12-11-33-13-15-38-16-14-33/h3-10,17-19H,11-16H2,1-2H3,(H,29,31).

What are the key properties of N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?

N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 546.66 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 66712488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).