propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C42H58N10O12S2 — CID 161248281

About propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 161248281) has the molecular formula C42H58N10O12S2 and a molecular weight of 959.12 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 161248281
• Molecular Formula: C42H58N10O12S2
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.37
• IUPAC Name: propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CCOc1c(Nc2ccc(SOOC)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.COOSc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2O)c(C)n1
• InChI: InChI=1S/C22H31N5O6S.C20H27N5O6S/c1-6-30-19-20(26-17-7-8-18(25-15(17)4)34-33-29-5)23-13-24-21(19)32-16-9-11-27(12-10-16)22(28)31-14(2)3;1-12(2)29-20(27)25-9-7-14(8-10-25)30-19-17(26)18(21-11-22-19)24-15-5-6-16(23-13(15)3)32-31-28-4/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26);5-6,11-12,14,26H,7-10H2,1-4H3,(H,21,22,24)
• InChIKey: VAXUDFVYPLJGKZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 245.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 161248281) is propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCOc1c(Nc2ccc(SOOC)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.COOSc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2O)c(C)n1.

What is the InChIKey of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is VAXUDFVYPLJGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S.C20H27N5O6S/c1-6-30-19-20(26-17-7-8-18(25-15(17)4)34-33-29-5)23-13-24-21(19)32-16-9-11-27(12-10-16)22(28)31-14(2)3;1-12(2)29-20(27)25-9-7-14(8-10-25)30-19-17(26)18(21-11-22-19)24-15-5-6-16(23-13(15)3)32-31-28-4/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26);5-6,11-12,14,26H,7-10H2,1-4H3,(H,21,22,24).

What are the key properties of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 959.12 g/mol, XLogP of 7.90, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 161248281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).