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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[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
SMILESC=S(C)(=O)N1CCN(Cc2nnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1
InChIInChI=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)
InChIKeyFRSXQZBIMMZQGK-UHFFFAOYSA-N
MW473.57 g/mol
LogP-1.23
Rot. Bonds5

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 Name5-[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 CID159915750
Molecular FormulaC19H27N11O2S
Molecular Weight473.57 g/mol
Exact Mass473.21
IUPAC Name5-[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
SMILESC=S(C)(=O)N1CCN(Cc2nnc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nn23)CC1
InChIInChI=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)
InChIKeyFRSXQZBIMMZQGK-UHFFFAOYSA-N
XLogP-1.23
TPSA143.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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