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

C43H57N11O3S2 — CID 157277021

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

2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 157277021) has the molecular formula C43H57N11O3S2 and a molecular weight of 840.14 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 157277021
• Molecular Formula: C43H57N11O3S2
• Molecular Weight: 840.14 g/mol
• Exact Mass: 839.41
• IUPAC Name: 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: CC(C)c1cnn2c(NCc3ccccc3S(C)=O)nc(O[C@@H]3CCCNC3)nc12.CSc1ccccc1CNc1nc(OC2CCCCC2)nc2c(C(C)C)cnn12
• InChI: InChI=1S/C22H29N5OS.C21H28N6O2S/c1-15(2)18-14-24-27-20(18)25-22(28-17-10-5-4-6-11-17)26-21(27)23-13-16-9-7-8-12-19(16)29-3;1-14(2)17-13-24-27-19(17)25-21(29-16-8-6-10-22-12-16)26-20(27)23-11-15-7-4-5-9-18(15)30(3)28/h7-9,12,14-15,17H,4-6,10-11,13H2,1-3H3,(H,23,25,26);4-5,7,9,13-14,16,22H,6,8,10-12H2,1-3H3,(H,23,25,26)/t;16-,30?/m.1/s1
• InChIKey: AZFMKCPBXHNXJH-OULPYEAASA-N
• XLogP: 8.02
• TPSA: 157.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.14
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 157277021) is 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

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

The canonical SMILES for 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3ccccc3S(C)=O)nc(O[C@@H]3CCCNC3)nc12.CSc1ccccc1CNc1nc(OC2CCCCC2)nc2c(C(C)C)cnn12.

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

The InChIKey is AZFMKCPBXHNXJH-OULPYEAASA-N. The full InChI is InChI=1S/C22H29N5OS.C21H28N6O2S/c1-15(2)18-14-24-27-20(18)25-22(28-17-10-5-4-6-11-17)26-21(27)23-13-16-9-7-8-12-19(16)29-3;1-14(2)17-13-24-27-19(17)25-21(29-16-8-6-10-22-12-16)26-20(27)23-11-15-7-4-5-9-18(15)30(3)28/h7-9,12,14-15,17H,4-6,10-11,13H2,1-3H3,(H,23,25,26);4-5,7,9,13-14,16,22H,6,8,10-12H2,1-3H3,(H,23,25,26)/t;16-,30?/m.1/s1.

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

2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 840.14 g/mol, XLogP of 8.02, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 157277021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).