2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium

C49H73N12O4S2V- — CID 159466208

IUPAC2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium
SMILESC.CC(C)c1cnn2c(NC(C)c3ccccc3S(C)=O)nc(OC3CCCCC3)nc12.[CH2-]CC.[H]N=S(C)(=O)c1ccccc1C(C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12.[V]
InChIInChI=1S/C23H31N5O2S.C22H31N7O2S.C3H7.CH4.V/c1-15(2)19-14-24-28-21(19)26-23(30-17-10-6-5-7-11-17)27-22(28)25-16(3)18-12-8-9-13-20(18)31(4)29;1-14(2)18-13-25-29-20(18)27-22(31-16-8-7-11-24-12-16)28-21(29)26-15(3)17-9-5-6-10-19(17)32(4,23)30;1-3-2;;/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,25,26,27);5-6,9-10,13-16,23-24H,7-8,11-12H2,1-4H3,(H,26,27,28);1,3H2,2H3;1H4;/q;;-1;;/t;15?,16-,32?;;;/m.1.../s1
InChIKeyAAIDGQOZZACXRS-RMYLHCTESA-N
MW1009.28 g/mol
LogP10.32
Rot. Bonds14

About 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium

2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium (PubChem CID 159466208) has the molecular formula C49H73N12O4S2V- and a molecular weight of 1009.28 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium.

Molecular Properties

Compound Name2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium
PubChem CID159466208
Molecular FormulaC49H73N12O4S2V-
Molecular Weight1009.28 g/mol
Exact Mass1008.48
IUPAC Name2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium
SMILESC.CC(C)c1cnn2c(NC(C)c3ccccc3S(C)=O)nc(OC3CCCCC3)nc12.[CH2-]CC.[H]N=S(C)(=O)c1ccccc1C(C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12.[V]
InChIInChI=1S/C23H31N5O2S.C22H31N7O2S.C3H7.CH4.V/c1-15(2)19-14-24-28-21(19)26-23(30-17-10-6-5-7-11-17)27-22(28)25-16(3)18-12-8-9-13-20(18)31(4)29;1-14(2)18-13-25-29-20(18)27-22(31-16-8-7-11-24-12-16)28-21(29)26-15(3)17-9-5-6-10-19(17)32(4,23)30;1-3-2;;/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,25,26,27);5-6,9-10,13-16,23-24H,7-8,11-12H2,1-4H3,(H,26,27,28);1,3H2,2H3;1H4;/q;;-1;;/t;15?,16-,32?;;;/m.1.../s1
InChIKeyAAIDGQOZZACXRS-RMYLHCTESA-N
XLogP10.32
TPSA198.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.28
LogP ≤ 510.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium?
The IUPAC name of 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium (CID 159466208) is 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium.
What is the SMILES notation for 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium?
The canonical SMILES for 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium is C.CC(C)c1cnn2c(NC(C)c3ccccc3S(C)=O)nc(OC3CCCCC3)nc12.[CH2-]CC.[H]N=S(C)(=O)c1ccccc1C(C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12.[V].
What is the InChIKey of 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium?
The InChIKey is AAIDGQOZZACXRS-RMYLHCTESA-N. The full InChI is InChI=1S/C23H31N5O2S.C22H31N7O2S.C3H7.CH4.V/c1-15(2)19-14-24-28-21(19)26-23(30-17-10-6-5-7-11-17)27-22(28)25-16(3)18-12-8-9-13-20(18)31(4)29;1-14(2)18-13-25-29-20(18)27-22(31-16-8-7-11-24-12-16)28-21(29)26-15(3)17-9-5-6-10-19(17)32(4,23)30;1-3-2;;/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,25,26,27);5-6,9-10,13-16,23-24H,7-8,11-12H2,1-4H3,(H,26,27,28);1,3H2,2H3;1H4;/q;;-1;;/t;15?,16-,32?;;;/m.1.../s1.
What are the key properties of 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium?
2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium has a molecular weight of 1009.28 g/mol, XLogP of 10.32, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium is sourced from PubChem (CID 159466208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).