(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C16H20N6OS — CID 97063569

IUPAC(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](SCc1nc(N)nc(N)n1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H20N6OS/c1-10(24-9-13-19-15(17)21-16(18)20-13)14(23)22-7-6-11-4-2-3-5-12(11)8-22/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20,21)/t10-/m0/s1
InChIKeyZKFJTZFLNYQFBN-JTQLQIEISA-N
MW344.44 g/mol
LogP1.24
Rot. Bonds4

About (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 97063569) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID97063569
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](SCc1nc(N)nc(N)n1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H20N6OS/c1-10(24-9-13-19-15(17)21-16(18)20-13)14(23)22-7-6-11-4-2-3-5-12(11)8-22/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20,21)/t10-/m0/s1
InChIKeyZKFJTZFLNYQFBN-JTQLQIEISA-N
XLogP1.24
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 112776897
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42968538
(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8513279
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 78462665
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175
3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42968914
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropan-1-one
CID 42988656
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7538143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 97063569) is (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](SCc1nc(N)nc(N)n1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is ZKFJTZFLNYQFBN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N6OS/c1-10(24-9-13-19-15(17)21-16(18)20-13)14(23)22-7-6-11-4-2-3-5-12(11)8-22/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 344.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 97063569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).