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

C27H26N8O3S — CID 78323353

IUPAC5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(N5CCOCC5)cc4)ccn3n2)c1
InChIInChI=1S/C27H26N8O3S/c28-39(36,37)23-15-20(16-29-18-23)26-32-27(31-17-21-3-1-2-9-30-21)25-24(8-10-35(25)33-26)19-4-6-22(7-5-19)34-11-13-38-14-12-34/h1-10,15-16,18H,11-14,17H2,(H2,28,36,37)(H,31,32,33)
InChIKeyNBRZYKILTZZJQM-UHFFFAOYSA-N
MW542.63 g/mol
LogP2.95
Rot. Bonds7

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

5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 78323353) has the molecular formula C27H26N8O3S and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID78323353
Molecular FormulaC27H26N8O3S
Molecular Weight542.63 g/mol
Exact Mass542.18
IUPAC Name5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(N5CCOCC5)cc4)ccn3n2)c1
InChIInChI=1S/C27H26N8O3S/c28-39(36,37)23-15-20(16-29-18-23)26-32-27(31-17-21-3-1-2-9-30-21)25-24(8-10-35(25)33-26)19-4-6-22(7-5-19)34-11-13-38-14-12-34/h1-10,15-16,18H,11-14,17H2,(H2,28,36,37)(H,31,32,33)
InChIKeyNBRZYKILTZZJQM-UHFFFAOYSA-N
XLogP2.95
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 78323353) is 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(N5CCOCC5)cc4)ccn3n2)c1.
What is the InChIKey of 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is NBRZYKILTZZJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3S/c28-39(36,37)23-15-20(16-29-18-23)26-32-27(31-17-21-3-1-2-9-30-21)25-24(8-10-35(25)33-26)19-4-6-22(7-5-19)34-11-13-38-14-12-34/h1-10,15-16,18H,11-14,17H2,(H2,28,36,37)(H,31,32,33).
What are the key properties of 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 542.63 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 78323353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).