[4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate

C21H26N6O5S — CID 86702016

IUPAC[4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc(-c2cccc3c2cnn3C2CCCCO2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H26N6O5S/c1-33(28,29)32-14-18-23-20(25-21(24-18)26-8-11-30-12-9-26)15-5-4-6-17-16(15)13-22-27(17)19-7-2-3-10-31-19/h4-6,13,19H,2-3,7-12,14H2,1H3
InChIKeyVNTLOGMZMFFVOE-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.90
Rot. Bonds6

About [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate

[4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate (PubChem CID 86702016) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate
PubChem CID86702016
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name[4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc(-c2cccc3c2cnn3C2CCCCO2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H26N6O5S/c1-33(28,29)32-14-18-23-20(25-21(24-18)26-8-11-30-12-9-26)15-5-4-6-17-16(15)13-22-27(17)19-7-2-3-10-31-19/h4-6,13,19H,2-3,7-12,14H2,1H3
InChIKeyVNTLOGMZMFFVOE-UHFFFAOYSA-N
XLogP1.90
TPSA121.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate (CID 86702016) is [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1nc(-c2cccc3c2cnn3C2CCCCO2)nc(N2CCOCC2)n1.
What is the InChIKey of [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate?
The InChIKey is VNTLOGMZMFFVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-33(28,29)32-14-18-23-20(25-21(24-18)26-8-11-30-12-9-26)15-5-4-6-17-16(15)13-22-27(17)19-7-2-3-10-31-19/h4-6,13,19H,2-3,7-12,14H2,1H3.
What are the key properties of [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate?
[4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate has a molecular weight of 474.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-morpholin-4-yl-6-[1-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86702016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).