2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H21FN6OS — CID 26634815

IUPAC2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESNc1nc(CSCC(=O)N2CCCc3ccccc32)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN6OS/c22-15-7-9-16(10-8-15)24-21-26-18(25-20(23)27-21)12-30-13-19(29)28-11-3-5-14-4-1-2-6-17(14)28/h1-2,4,6-10H,3,5,11-13H2,(H3,23,24,25,26,27)
InChIKeyNZPDSKFUGJVPFA-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.55
Rot. Bonds6

About 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 26634815) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID26634815
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESNc1nc(CSCC(=O)N2CCCc3ccccc32)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN6OS/c22-15-7-9-16(10-8-15)24-21-26-18(25-20(23)27-21)12-30-13-19(29)28-11-3-5-14-4-1-2-6-17(14)28/h1-2,4,6-10H,3,5,11-13H2,(H3,23,24,25,26,27)
InChIKeyNZPDSKFUGJVPFA-UHFFFAOYSA-N
XLogP3.55
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60919395
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110370861
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
2-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43385222
2-(azetidin-3-ylmethylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66287794
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27270698
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)pyrazol-1-yl]ethanone
CID 71801680
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682307
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 26634815) is 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is Nc1nc(CSCC(=O)N2CCCc3ccccc32)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is NZPDSKFUGJVPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c22-15-7-9-16(10-8-15)24-21-26-18(25-20(23)27-21)12-30-13-19(29)28-11-3-5-14-4-1-2-6-17(14)28/h1-2,4,6-10H,3,5,11-13H2,(H3,23,24,25,26,27).
What are the key properties of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 424.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 26634815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).