5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine

C19H27N11O2S — CID 159915750

About 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine

5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine (PubChem CID 159915750) has the molecular formula C19H27N11O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine
• PubChem CID: 159915750
• Molecular Formula: C19H27N11O2S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.21
• IUPAC Name: 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine
• SMILES: C=S(C)(=O)N1CCN(Cc2nnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1
• InChI: InChI=1S/C19H27N11O2S/c1-33(2,31)29-5-3-27(4-6-29)13-15-24-25-18-17(28-7-9-32-10-8-28)23-16(26-30(15)18)14-11-21-19(20)22-12-14/h11-12H,1,3-10,13H2,2H3,(H2,20,21,22)
• InChIKey: FRSXQZBIMMZQGK-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 143.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine?

The IUPAC name of 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine (CID 159915750) is 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine is C=S(C)(=O)N1CCN(Cc2nnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1.

What is the InChIKey of 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine?

The InChIKey is FRSXQZBIMMZQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N11O2S/c1-33(2,31)29-5-3-27(4-6-29)13-15-24-25-18-17(28-7-9-32-10-8-28)23-16(26-30(15)18)14-11-21-19(20)22-12-14/h11-12H,1,3-10,13H2,2H3,(H2,20,21,22).

What are the key properties of 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine?

5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine has a molecular weight of 473.57 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 159915750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).