2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C24H21N7O3S — CID 90395159

IUPAC2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H21N7O3S/c1-34-24-20(35(25,32)33)13-17(14-28-24)22-29-23(27-15-18-9-5-6-11-26-18)21-19(10-12-31(21)30-22)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,32,33)(H,27,29,30)
InChIKeyZLPRJTJVERCRSX-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.12
Rot. Bonds7

About 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90395159) has the molecular formula C24H21N7O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90395159
Molecular FormulaC24H21N7O3S
Molecular Weight487.55 g/mol
Exact Mass487.14
IUPAC Name2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H21N7O3S/c1-34-24-20(35(25,32)33)13-17(14-28-24)22-29-23(27-15-18-9-5-6-11-26-18)21-19(10-12-31(21)30-22)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,32,33)(H,27,29,30)
InChIKeyZLPRJTJVERCRSX-UHFFFAOYSA-N
XLogP3.12
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90395159) is 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is COc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is ZLPRJTJVERCRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S/c1-34-24-20(35(25,32)33)13-17(14-28-24)22-29-23(27-15-18-9-5-6-11-26-18)21-19(10-12-31(21)30-22)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,25,32,33)(H,27,29,30).
What are the key properties of 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 487.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90395159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).