N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

C24H26N6O3S — CID 91250392

IUPACN-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C24H26N6O3S/c1-2-34(31,32)28-20-5-3-4-18(16-20)23-11-10-22-17-25-24(27-30(22)23)26-19-6-8-21(9-7-19)29-12-14-33-15-13-29/h3-11,16-17,28H,2,12-15H2,1H3,(H,26,27)
InChIKeyNYWATUTWBMQHOG-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.74
Rot. Bonds7

About N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (PubChem CID 91250392) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
PubChem CID91250392
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC NameN-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C24H26N6O3S/c1-2-34(31,32)28-20-5-3-4-18(16-20)23-11-10-22-17-25-24(27-30(22)23)26-19-6-8-21(9-7-19)29-12-14-33-15-13-29/h3-11,16-17,28H,2,12-15H2,1H3,(H,26,27)
InChIKeyNYWATUTWBMQHOG-UHFFFAOYSA-N
XLogP3.74
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide 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-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (CID 91250392) is N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nn23)c1.
What is the InChIKey of N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
The InChIKey is NYWATUTWBMQHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-2-34(31,32)28-20-5-3-4-18(16-20)23-11-10-22-17-25-24(27-30(22)23)26-19-6-8-21(9-7-19)29-12-14-33-15-13-29/h3-11,16-17,28H,2,12-15H2,1H3,(H,26,27).
What are the key properties of N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 478.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91250392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).