N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C25H22N6O2S — CID 66712230

IUPACN-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1-c1ccc2cnc(Nc3ccc(-c4cccnc4)cc3)nn12)S(C)(=O)=O
InChIInChI=1S/C25H22N6O2S/c1-30(34(2,32)33)23-8-4-3-7-22(23)24-14-13-21-17-27-25(29-31(21)24)28-20-11-9-18(10-12-20)19-6-5-15-26-16-19/h3-17H,1-2H3,(H,28,29)
InChIKeyIQWAVTJYRKFYTI-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.60
Rot. Bonds6

About N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 66712230) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
PubChem CID66712230
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1-c1ccc2cnc(Nc3ccc(-c4cccnc4)cc3)nn12)S(C)(=O)=O
InChIInChI=1S/C25H22N6O2S/c1-30(34(2,32)33)23-8-4-3-7-22(23)24-14-13-21-17-27-25(29-31(21)24)28-20-11-9-18(10-12-20)19-6-5-15-26-16-19/h3-17H,1-2H3,(H,28,29)
InChIKeyIQWAVTJYRKFYTI-UHFFFAOYSA-N
XLogP4.60
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 54578550
N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711893
N-methyl-N-[2-[2-[[2-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 66712488
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
N-[2-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711420
1-methyl-5-[(7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3H-indol-2-one
CID 66712024
7-pyridin-3-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710881
N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 56945960
2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66711902
2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66710853
N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712281

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 66712230) is N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CN(c1ccccc1-c1ccc2cnc(Nc3ccc(-c4cccnc4)cc3)nn12)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The InChIKey is IQWAVTJYRKFYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-30(34(2,32)33)23-8-4-3-7-22(23)24-14-13-21-17-27-25(29-31(21)24)28-20-11-9-18(10-12-20)19-6-5-15-26-16-19/h3-17H,1-2H3,(H,28,29).
What are the key properties of N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 470.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 66712230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).