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

C23H25N7O3S — CID 90386462

IUPAC5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCCN3CCOCC3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H25N7O3S/c24-34(31,32)19-14-18(15-25-16-19)22-27-23(26-7-9-29-10-12-33-13-11-29)21-20(6-8-30(21)28-22)17-4-2-1-3-5-17/h1-6,8,14-16H,7,9-13H2,(H2,24,31,32)(H,26,27,28)
InChIKeyRUCFRSIWQQFRDR-UHFFFAOYSA-N
MW479.57 g/mol
LogP1.85
Rot. Bonds7

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

5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386462) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386462
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCCN3CCOCC3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H25N7O3S/c24-34(31,32)19-14-18(15-25-16-19)22-27-23(26-7-9-29-10-12-33-13-11-29)21-20(6-8-30(21)28-22)17-4-2-1-3-5-17/h1-6,8,14-16H,7,9-13H2,(H2,24,31,32)(H,26,27,28)
InChIKeyRUCFRSIWQQFRDR-UHFFFAOYSA-N
XLogP1.85
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386462) is 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCCN3CCOCC3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is RUCFRSIWQQFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c24-34(31,32)19-14-18(15-25-16-19)22-27-23(26-7-9-29-10-12-33-13-11-29)21-20(6-8-30(21)28-22)17-4-2-1-3-5-17/h1-6,8,14-16H,7,9-13H2,(H2,24,31,32)(H,26,27,28).
What are the key properties of 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 479.57 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-morpholin-4-ylethylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).