N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C27H28N8O3S — CID 90386105

IUPACN-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCCOc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H28N8O3S/c1-27(2,3)34-39(36,37)21-15-20(16-29-17-21)25-32-26(31-12-14-38-23-18-28-10-11-30-23)24-22(9-13-35(24)33-25)19-7-5-4-6-8-19/h4-11,13,15-18,34H,12,14H2,1-3H3,(H,31,32,33)
InChIKeyBYUZNNLMGIRNIH-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.82
Rot. Bonds9

About N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386105) has the molecular formula C27H28N8O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386105
Molecular FormulaC27H28N8O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC NameN-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCCOc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H28N8O3S/c1-27(2,3)34-39(36,37)21-15-20(16-29-17-21)25-32-26(31-12-14-38-23-18-28-10-11-30-23)24-22(9-13-35(24)33-25)19-7-5-4-6-8-19/h4-11,13,15-18,34H,12,14H2,1-3H3,(H,31,32,33)
InChIKeyBYUZNNLMGIRNIH-UHFFFAOYSA-N
XLogP3.82
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[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 N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386105) is N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCCOc3cnccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is BYUZNNLMGIRNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-27(2,3)34-39(36,37)21-15-20(16-29-17-21)25-32-26(31-12-14-38-23-18-28-10-11-30-23)24-22(9-13-35(24)33-25)19-7-5-4-6-8-19/h4-11,13,15-18,34H,12,14H2,1-3H3,(H,31,32,33).
What are the key properties of N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 544.64 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-phenyl-4-(2-pyrazin-2-yloxyethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).