N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide

C25H28N6O3S — CID 66712508

IUPACN-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3n2)ccc1C
InChIInChI=1S/C25H28N6O3S/c1-16-9-10-19(14-22(16)27-17(2)32)28-24-26-15-20-11-12-23(31(20)29-24)18-7-6-8-21(13-18)35(33,34)30-25(3,4)5/h6-15,30H,1-5H3,(H,27,32)(H,28,29)
InChIKeyYHIDEHYYLGXMGM-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.48
Rot. Bonds6

About N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide

N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 66712508) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID66712508
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3n2)ccc1C
InChIInChI=1S/C25H28N6O3S/c1-16-9-10-19(14-22(16)27-17(2)32)28-24-26-15-20-11-12-23(31(20)29-24)18-7-6-8-21(13-18)35(33,34)30-25(3,4)5/h6-15,30H,1-5H3,(H,27,32)(H,28,29)
InChIKeyYHIDEHYYLGXMGM-UHFFFAOYSA-N
XLogP4.48
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712522
N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711584
N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712462
N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712752
3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide
CID 66712274
N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide
CID 66711063
N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711712
N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712140
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711998
[1-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanol
CID 66711114

Frequently Asked Questions

What is the IUPAC name of N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 66712508) is N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)n3n2)ccc1C.
What is the InChIKey of N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is YHIDEHYYLGXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-16-9-10-19(14-22(16)27-17(2)32)28-24-26-15-20-11-12-23(31(20)29-24)18-7-6-8-21(13-18)35(33,34)30-25(3,4)5/h6-15,30H,1-5H3,(H,27,32)(H,28,29).
What are the key properties of N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 492.61 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 66712508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).