2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

C15H22N6O2S — CID 7600490

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOC[C@H](C)n1c(C)cc(C(=O)CSc2nc(N)nc(N)n2)c1C
InChIInChI=1S/C15H22N6O2S/c1-8-5-11(10(3)21(8)9(2)6-23-4)12(22)7-24-15-19-13(16)18-14(17)20-15/h5,9H,6-7H2,1-4H3,(H4,16,17,18,19,20)/t9-/m0/s1
InChIKeyHXNWVJBNKNTEFZ-VIFPVBQESA-N
MW350.45 g/mol
LogP1.64
Rot. Bonds7

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 7600490) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID7600490
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOC[C@H](C)n1c(C)cc(C(=O)CSc2nc(N)nc(N)n2)c1C
InChIInChI=1S/C15H22N6O2S/c1-8-5-11(10(3)21(8)9(2)6-23-4)12(22)7-24-15-19-13(16)18-14(17)20-15/h5,9H,6-7H2,1-4H3,(H4,16,17,18,19,20)/t9-/m0/s1
InChIKeyHXNWVJBNKNTEFZ-VIFPVBQESA-N
XLogP1.64
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60589729
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42986120
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43029380
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7562604
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 7600448
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660874
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7801141
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40510851
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2096675
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40818538

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 7600490) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COC[C@H](C)n1c(C)cc(C(=O)CSc2nc(N)nc(N)n2)c1C.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is HXNWVJBNKNTEFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-8-5-11(10(3)21(8)9(2)6-23-4)12(22)7-24-15-19-13(16)18-14(17)20-15/h5,9H,6-7H2,1-4H3,(H4,16,17,18,19,20)/t9-/m0/s1.
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 350.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 7600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).