Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
C51H69ClN8O14S2 — CID 157217984
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C24H32N4O6S.C23H30N4O6S.C4H7ClO2/c1-15-21(32-17-10-12-28(13-11-17)23(29)34-24(3,4)5)25-14-26-22(15)33-19-8-9-20(27-16(19)2)35(30,31)18-6-7-18;1-14(2)31-23(28)27-11-9-17(10-12-27)32-21-15(3)22(25-13-24-21)33-19-7-8-20(26-16(19)4)34(29,30)18-5-6-18;1-3(2)7-4(5)6/h8-9,14,17-18H,6-7,10-13H2,1-5H3;7-8,13-14,17-18H,5-6,9-12H2,1-4H3;3H,1-2H3
InChIKeyASQJLEGVBGKVLI-UHFFFAOYSA-N
MW1117.74 g/mol
LogP9.37
Rot. Bonds14
About Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 157217984) has the molecular formula C51H69ClN8O14S2 and a molecular weight of 1117.74 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate |
|---|---|
| PubChem CID | 157217984 |
| Molecular Formula | C51H69ClN8O14S2 |
| Molecular Weight | 1117.74 g/mol |
| Exact Mass | 1116.41 |
| IUPAC Name | tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate |
| SMILES | CC(C)OC(=O)Cl.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C |
| InChI | InChI=1S/C24H32N4O6S.C23H30N4O6S.C4H7ClO2/c1-15-21(32-17-10-12-28(13-11-17)23(29)34-24(3,4)5)25-14-26-22(15)33-19-8-9-20(27-16(19)2)35(30,31)18-6-7-18;1-14(2)31-23(28)27-11-9-17(10-12-27)32-21-15(3)22(25-13-24-21)33-19-7-8-20(26-16(19)4)34(29,30)18-5-6-18;1-3(2)7-4(5)6/h8-9,14,17-18H,6-7,10-13H2,1-5H3;7-8,13-14,17-18H,5-6,9-12H2,1-4H3;3H,1-2H3 |
| InChIKey | ASQJLEGVBGKVLI-UHFFFAOYSA-N |
| XLogP | 9.37 |
| TPSA | 267.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1117.74 |
| LogP ≤ 5 | 9.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 157217984) is tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)Cl.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ASQJLEGVBGKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S.C23H30N4O6S.C4H7ClO2/c1-15-21(32-17-10-12-28(13-11-17)23(29)34-24(3,4)5)25-14-26-22(15)33-19-8-9-20(27-16(19)2)35(30,31)18-6-7-18;1-14(2)31-23(28)27-11-9-17(10-12-27)32-21-15(3)22(25-13-24-21)33-19-7-8-20(26-16(19)4)34(29,30)18-5-6-18;1-3(2)7-4(5)6/h8-9,14,17-18H,6-7,10-13H2,1-5H3;7-8,13-14,17-18H,5-6,9-12H2,1-4H3;3H,1-2H3.
What are the key properties of Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1117.74 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 157217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157217984 — identifiers, structure, computed properties (public domain)
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