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

C49H71IN11O3S2V- — CID 158246802

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

2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium (PubChem CID 158246802) has the molecular formula C49H71IN11O3S2V- and a molecular weight of 1104.16 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium.

Molecular Properties

• Compound Name: 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium
• PubChem CID: 158246802
• Molecular Formula: C49H71IN11O3S2V-
• Molecular Weight: 1104.16 g/mol
• Exact Mass: 1103.37
• IUPAC Name: 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium
• SMILES: C.CC(C)c1cnn2c(NC(C)c3ccccc3S(C)=O)nc(O[C@@H]3CCCNC3)nc12.CC[CH-]I.CSc1ccccc1C(C)Nc1nc(OC2CCCCC2)nc2c(C(C)C)cnn12.[V]
• InChI: InChI=1S/C23H31N5OS.C22H30N6O2S.C3H6I.CH4.V/c1-15(2)19-14-24-28-21(19)26-23(29-17-10-6-5-7-11-17)27-22(28)25-16(3)18-12-8-9-13-20(18)30-4;1-14(2)18-13-24-28-20(18)26-22(30-16-8-7-11-23-12-16)27-21(28)25-15(3)17-9-5-6-10-19(17)31(4)29;1-2-3-4;;/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,25,26,27);5-6,9-10,13-16,23H,7-8,11-12H2,1-4H3,(H,25,26,27);3H,2H2,1H3;1H4;/q;;-1;;/t;15?,16-,31?;;;/m.1.../s1
• InChIKey: PDEXRJXBCJEEEG-IGKAEILZSA-N
• XLogP: 11.77
• TPSA: 157.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.16
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium?

The IUPAC name of 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium (CID 158246802) is 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium.

What is the SMILES notation for 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium?

The canonical SMILES for 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium is C.CC(C)c1cnn2c(NC(C)c3ccccc3S(C)=O)nc(O[C@@H]3CCCNC3)nc12.CC[CH-]I.CSc1ccccc1C(C)Nc1nc(OC2CCCCC2)nc2c(C(C)C)cnn12.[V].

What is the InChIKey of 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium?

The InChIKey is PDEXRJXBCJEEEG-IGKAEILZSA-N. The full InChI is InChI=1S/C23H31N5OS.C22H30N6O2S.C3H6I.CH4.V/c1-15(2)19-14-24-28-21(19)26-23(29-17-10-6-5-7-11-17)27-22(28)25-16(3)18-12-8-9-13-20(18)30-4;1-14(2)18-13-24-28-20(18)26-22(30-16-8-7-11-23-12-16)27-21(28)25-15(3)17-9-5-6-10-19(17)31(4)29;1-2-3-4;;/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,25,26,27);5-6,9-10,13-16,23H,7-8,11-12H2,1-4H3,(H,25,26,27);3H,2H2,1H3;1H4;/q;;-1;;/t;15?,16-,31?;;;/m.1.../s1.

What are the key properties of 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium?

2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium has a molecular weight of 1104.16 g/mol, XLogP of 11.77, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium is sourced from PubChem (CID 158246802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).