5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C28H30N8O3S — CID 58529791

IUPAC5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1
InChIInChI=1S/C28H30N8O3S/c1-40(37,38)35-10-9-33-16-26(39-17-22(33)15-35)25-12-23(27-28(29)30-18-31-36(25)27)20-7-8-21-14-34(32-24(21)11-20)13-19-5-3-2-4-6-19/h2-8,11-12,14,18,22,26H,9-10,13,15-17H2,1H3,(H2,29,30,31)
InChIKeyCQCRLBLYBPGQMA-UHFFFAOYSA-N
MW558.67 g/mol
LogP2.39
Rot. Bonds5

About 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529791) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529791
Molecular FormulaC28H30N8O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC Name5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1
InChIInChI=1S/C28H30N8O3S/c1-40(37,38)35-10-9-33-16-26(39-17-22(33)15-35)25-12-23(27-28(29)30-18-31-36(25)27)20-7-8-21-14-34(32-24(21)11-20)13-19-5-3-2-4-6-19/h2-8,11-12,14,18,22,26H,9-10,13,15-17H2,1H3,(H2,29,30,31)
InChIKeyCQCRLBLYBPGQMA-UHFFFAOYSA-N
XLogP2.39
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529791) is 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)N1CCN2CC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)OCC2C1.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CQCRLBLYBPGQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-40(37,38)35-10-9-33-16-26(39-17-22(33)15-35)25-12-23(27-28(29)30-18-31-36(25)27)20-7-8-21-14-34(32-24(21)11-20)13-19-5-3-2-4-6-19/h2-8,11-12,14,18,22,26H,9-10,13,15-17H2,1H3,(H2,29,30,31).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 558.67 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-(8-methylsulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).