5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C23H24N6O3S — CID 78323032

IUPAC5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCC3CCCCO3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H24N6O3S/c24-33(30,31)19-12-17(13-25-15-19)22-27-23(26-14-18-8-4-5-11-32-18)21-20(9-10-29(21)28-22)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,18H,4-5,8,11,14H2,(H2,24,30,31)(H,26,27,28)
InChIKeyZRKDEOMREQYYMO-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.09
Rot. Bonds6

About 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 78323032) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID78323032
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCC3CCCCO3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H24N6O3S/c24-33(30,31)19-12-17(13-25-15-19)22-27-23(26-14-18-8-4-5-11-32-18)21-20(9-10-29(21)28-22)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,18H,4-5,8,11,14H2,(H2,24,30,31)(H,26,27,28)
InChIKeyZRKDEOMREQYYMO-UHFFFAOYSA-N
XLogP3.09
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 78323032) is 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCC3CCCCO3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is ZRKDEOMREQYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c24-33(30,31)19-12-17(13-25-15-19)22-27-23(26-14-18-8-4-5-11-32-18)21-20(9-10-29(21)28-22)16-6-2-1-3-7-16/h1-3,6-7,9-10,12-13,15,18H,4-5,8,11,14H2,(H2,24,30,31)(H,26,27,28).
What are the key properties of 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 464.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-2-ylmethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 78323032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).