2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C25H27N7O3S — CID 66711508

IUPAC2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCS(=O)(=O)CNc1ccccc1-c1ccc2cnc(Nc3ccc4c(c3)CCN(CC(N)=O)C4)nn12
InChIInChI=1S/C25H27N7O3S/c1-36(34,35)16-28-22-5-3-2-4-21(22)23-9-8-20-13-27-25(30-32(20)23)29-19-7-6-18-14-31(15-24(26)33)11-10-17(18)12-19/h2-9,12-13,28H,10-11,14-16H2,1H3,(H2,26,33)(H,29,30)
InChIKeyHFELMKAPAZREHI-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.40
Rot. Bonds8

About 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 66711508) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID66711508
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCS(=O)(=O)CNc1ccccc1-c1ccc2cnc(Nc3ccc4c(c3)CCN(CC(N)=O)C4)nn12
InChIInChI=1S/C25H27N7O3S/c1-36(34,35)16-28-22-5-3-2-4-21(22)23-9-8-20-13-27-25(30-32(20)23)29-19-7-6-18-14-31(15-24(26)33)11-10-17(18)12-19/h2-9,12-13,28H,10-11,14-16H2,1H3,(H2,26,33)(H,29,30)
InChIKeyHFELMKAPAZREHI-UHFFFAOYSA-N
XLogP2.40
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 66711508) is 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CS(=O)(=O)CNc1ccccc1-c1ccc2cnc(Nc3ccc4c(c3)CCN(CC(N)=O)C4)nn12.
What is the InChIKey of 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is HFELMKAPAZREHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-36(34,35)16-28-22-5-3-2-4-21(22)23-9-8-20-13-27-25(30-32(20)23)29-19-7-6-18-14-31(15-24(26)33)11-10-17(18)12-19/h2-9,12-13,28H,10-11,14-16H2,1H3,(H2,26,33)(H,29,30).
What are the key properties of 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 66711508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).