2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

C20H28N6OS — CID 8970939

IUPAC2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSCc1nc(N)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H28N6OS/c1-3-16-6-4-5-11-26(16)18(27)13-28-12-17-23-19(21)25-20(24-17)22-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H3,21,22,23,24,25)/t16-/m0/s1
InChIKeyVKMFZOIDHALFAA-INIZCTEOSA-N
MW400.55 g/mol
LogP3.53
Rot. Bonds7

About 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 8970939) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
PubChem CID8970939
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CCCCN1C(=O)CSCc1nc(N)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C20H28N6OS/c1-3-16-6-4-5-11-26(16)18(27)13-28-12-17-23-19(21)25-20(24-17)22-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H3,21,22,23,24,25)/t16-/m0/s1
InChIKeyVKMFZOIDHALFAA-INIZCTEOSA-N
XLogP3.53
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8970959
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970967
6-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631440
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
1-[(2R)-2-ethylpiperidin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 2374328
ethyl (4S)-1-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 99788915
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
1-(2-ethylpiperidin-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110295013
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 66262476
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone (CID 8970939) is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is CC[C@H]1CCCCN1C(=O)CSCc1nc(N)nc(Nc2ccc(C)cc2)n1.
What is the InChIKey of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is VKMFZOIDHALFAA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-3-16-6-4-5-11-26(16)18(27)13-28-12-17-23-19(21)25-20(24-17)22-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H3,21,22,23,24,25)/t16-/m0/s1.
What are the key properties of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone?
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 400.55 g/mol, XLogP of 3.53, 7 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-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8970939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).