tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide

C57H56N12O6S2 — CID 159016242

About tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide

tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide (PubChem CID 159016242) has the molecular formula C57H56N12O6S2 and a molecular weight of 1069.29 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide
• PubChem CID: 159016242
• Molecular Formula: C57H56N12O6S2
• Molecular Weight: 1069.29 g/mol
• Exact Mass: 1068.39
• IUPAC Name: tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)/C=C/c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)CCc1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.[H][H]
• InChI: InChI=1S/C31H30N6O4S.C26H24N6O2S.H2/c1-31(2,3)41-30(38)36-42(39,40)19-16-22-10-9-13-24(20-22)28-34-29(33-21-25-14-7-8-17-32-25)27-26(15-18-37(27)35-28)23-11-5-4-6-12-23;27-35(33,34)16-13-19-7-6-10-21(17-19)25-30-26(29-18-22-11-4-5-14-28-22)24-23(12-15-32(24)31-25)20-8-2-1-3-9-20;/h4-20H,21H2,1-3H3,(H,36,38)(H,33,34,35);1-12,14-15,17H,13,16,18H2,(H2,27,33,34)(H,29,30,31);1H/b19-16+
• InChIKey: JTCXFLWGKRBAFC-JWZFBPJHSA-N
• XLogP: 10.04
• TPSA: 242.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.29
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide?

The IUPAC name of tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide (CID 159016242) is tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide?

The canonical SMILES for tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide is CC(C)(C)OC(=O)NS(=O)(=O)/C=C/c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)CCc1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.[H][H].

What is the InChIKey of tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide?

The InChIKey is JTCXFLWGKRBAFC-JWZFBPJHSA-N. The full InChI is InChI=1S/C31H30N6O4S.C26H24N6O2S.H2/c1-31(2,3)41-30(38)36-42(39,40)19-16-22-10-9-13-24(20-22)28-34-29(33-21-25-14-7-8-17-32-25)27-26(15-18-37(27)35-28)23-11-5-4-6-12-23;27-35(33,34)16-13-19-7-6-10-21(17-19)25-30-26(29-18-22-11-4-5-14-28-22)24-23(12-15-32(24)31-25)20-8-2-1-3-9-20;/h4-20H,21H2,1-3H3,(H,36,38)(H,33,34,35);1-12,14-15,17H,13,16,18H2,(H2,27,33,34)(H,29,30,31);1H/b19-16+;;.

What are the key properties of tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide?

tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide has a molecular weight of 1069.29 g/mol, XLogP of 10.04, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethenyl]sulfonylcarbamate;molecular hydrogen;2-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 159016242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).