2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C51H74N14O6S — CID 159534685

IUPAC2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3[N+]3([O-])CCCCC3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3[N+]3([O-])CCCCC3)nc(S(C)(=O)=O)nc12.NC1CCOCC1
InChIInChI=1S/C25H35N7O2.C21H28N6O3S.C5H11NO/c1-18(2)21-17-27-31-23(21)29-24(28-20-10-14-34-15-11-20)30-25(31)26-16-19-8-4-5-9-22(19)32(33)12-6-3-7-13-32;1-15(2)17-14-23-26-19(17)24-21(31(3,29)30)25-20(26)22-13-16-9-5-6-10-18(16)27(28)11-7-4-8-12-27;6-5-1-3-7-4-2-5/h4-5,8-9,17-18,20H,3,6-7,10-16H2,1-2H3,(H2,26,28,29,30);5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,22,24,25);5H,1-4,6H2
InChIKeyPVZLGCUNTGPJOT-UHFFFAOYSA-N
MW1011.31 g/mol
LogP7.82
Rot. Bonds13

About 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 159534685) has the molecular formula C51H74N14O6S and a molecular weight of 1011.31 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID159534685
Molecular FormulaC51H74N14O6S
Molecular Weight1011.31 g/mol
Exact Mass1010.56
IUPAC Name2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3[N+]3([O-])CCCCC3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3[N+]3([O-])CCCCC3)nc(S(C)(=O)=O)nc12.NC1CCOCC1
InChIInChI=1S/C25H35N7O2.C21H28N6O3S.C5H11NO/c1-18(2)21-17-27-31-23(21)29-24(28-20-10-14-34-15-11-20)30-25(31)26-16-19-8-4-5-9-22(19)32(33)12-6-3-7-13-32;1-15(2)17-14-23-26-19(17)24-21(31(3,29)30)25-20(26)22-13-16-9-5-6-10-18(16)27(28)11-7-4-8-12-27;6-5-1-3-7-4-2-5/h4-5,8-9,17-18,20H,3,6-7,10-16H2,1-2H3,(H2,26,28,29,30);5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,22,24,25);5H,1-4,6H2
InChIKeyPVZLGCUNTGPJOT-UHFFFAOYSA-N
XLogP7.82
TPSA246.99 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.31
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 159534685) is 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CC(C)c1cnn2c(NCc3ccccc3[N+]3([O-])CCCCC3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3[N+]3([O-])CCCCC3)nc(S(C)(=O)=O)nc12.NC1CCOCC1.
What is the InChIKey of 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is PVZLGCUNTGPJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2.C21H28N6O3S.C5H11NO/c1-18(2)21-17-27-31-23(21)29-24(28-20-10-14-34-15-11-20)30-25(31)26-16-19-8-4-5-9-22(19)32(33)12-6-3-7-13-32;1-15(2)17-14-23-26-19(17)24-21(31(3,29)30)25-20(26)22-13-16-9-5-6-10-18(16)27(28)11-7-4-8-12-27;6-5-1-3-7-4-2-5/h4-5,8-9,17-18,20H,3,6-7,10-16H2,1-2H3,(H2,26,28,29,30);5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,22,24,25);5H,1-4,6H2.
What are the key properties of 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 1011.31 g/mol, XLogP of 7.82, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 159534685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).