2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C26H29N7O3S — CID 57396146

IUPAC2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIInChI=1S/C26H29N7O3S/c1-37(35,36)31-22-4-2-3-20(15-22)24-10-9-23-16-28-26(30-33(23)24)29-21-7-5-18(6-8-21)19-11-13-32(14-12-19)17-25(27)34/h2-10,15-16,19,31H,11-14,17H2,1H3,(H2,27,34)(H,29,30)
InChIKeyWXTUWRZQCBDOEW-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.18
Rot. Bonds8

About 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57396146) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57396146
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIInChI=1S/C26H29N7O3S/c1-37(35,36)31-22-4-2-3-20(15-22)24-10-9-23-16-28-26(30-33(23)24)29-21-7-5-18(6-8-21)19-11-13-32(14-12-19)17-25(27)34/h2-10,15-16,19,31H,11-14,17H2,1H3,(H2,27,34)(H,29,30)
InChIKeyWXTUWRZQCBDOEW-UHFFFAOYSA-N
XLogP3.18
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 57392474
N-tert-butyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 57394178
2-[4-[4-[[7-(4-Methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394382
2-[4-[4-[[7-(3-Methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57394383
2-[4-[4-[[7-[3-[Methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57399606
N-tert-butyl-3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 57401173
2-(4-{4-[7-(3-tert-Butylsulfamoyl-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-acetamide
CID 57401363
N-[2-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 57402768
N-[6-[3-(methanesulfonamido)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 25129386
N-[6-[3-(methanesulfonamido)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclohexanecarboxamide
CID 25130429
N-(4-(4-methylpiperazin-1-yl)phenyl)-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
2-[4-[4-[(7-Pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
CID 46852509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57396146) is 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1.
What is the InChIKey of 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is WXTUWRZQCBDOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-37(35,36)31-22-4-2-3-20(15-22)24-10-9-23-16-28-26(30-33(23)24)29-21-7-5-18(6-8-21)19-11-13-32(14-12-19)17-25(27)34/h2-10,15-16,19,31H,11-14,17H2,1H3,(H2,27,34)(H,29,30).
What are the key properties of 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 519.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-[3-(methanesulfonamido)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57396146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).