5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

C25H22N6O3S — CID 78322723

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H22N6O3S/c1-34-25-21(35(26,32)33)14-19(16-28-25)23-29-24(27-15-17-8-4-2-5-9-17)22-20(12-13-31(22)30-23)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H2,26,32,33)(H,27,29,30)
InChIKeyARPZPLJQQDROPJ-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.73
Rot. Bonds7

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (PubChem CID 78322723) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
PubChem CID78322723
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C25H22N6O3S/c1-34-25-21(35(26,32)33)14-19(16-28-25)23-29-24(27-15-17-8-4-2-5-9-17)22-20(12-13-31(22)30-23)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H2,26,32,33)(H,27,29,30)
InChIKeyARPZPLJQQDROPJ-UHFFFAOYSA-N
XLogP3.73
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (CID 78322723) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is ARPZPLJQQDROPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-34-25-21(35(26,32)33)14-19(16-28-25)23-29-24(27-15-17-8-4-2-5-9-17)22-20(12-13-31(22)30-23)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H2,26,32,33)(H,27,29,30).
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 486.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 78322723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).