tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C51H65Cl3N6O14S2 — CID 157286998

IUPACtert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H30ClN3O6S.C23H28ClN3O6S.C4H7ClO2/c1-15-21(32-16-9-11-28(12-10-16)23(29)34-24(2,3)4)26-14-27-22(15)33-20-8-7-18(13-19(20)25)35(30,31)17-5-6-17;1-14(2)31-23(28)27-10-8-16(9-11-27)32-21-15(3)22(26-13-25-21)33-20-7-6-18(12-19(20)24)34(29,30)17-4-5-17;1-3(2)7-4(5)6/h7-8,13-14,16-17H,5-6,9-12H2,1-4H3;6-7,12-14,16-17H,4-5,8-11H2,1-3H3;3H,1-2H3
InChIKeyBAISBQXHCGYKGQ-UHFFFAOYSA-N
MW1156.60 g/mol
LogP11.27
Rot. Bonds14

About tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 157286998) has the molecular formula C51H65Cl3N6O14S2 and a molecular weight of 1156.60 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID157286998
Molecular FormulaC51H65Cl3N6O14S2
Molecular Weight1156.60 g/mol
Exact Mass1154.31
IUPAC Nametert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)Cl.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H30ClN3O6S.C23H28ClN3O6S.C4H7ClO2/c1-15-21(32-16-9-11-28(12-10-16)23(29)34-24(2,3)4)26-14-27-22(15)33-20-8-7-18(13-19(20)25)35(30,31)17-5-6-17;1-14(2)31-23(28)27-10-8-16(9-11-27)32-21-15(3)22(26-13-25-21)33-20-7-6-18(12-19(20)24)34(29,30)17-4-5-17;1-3(2)7-4(5)6/h7-8,13-14,16-17H,5-6,9-12H2,1-4H3;6-7,12-14,16-17H,4-5,8-11H2,1-3H3;3H,1-2H3
InChIKeyBAISBQXHCGYKGQ-UHFFFAOYSA-N
XLogP11.27
TPSA242.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.60
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;4-cyclopropylsulfonylphenol
CID 161197202
tert-butyl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methoxypyrimidin-4-amine;N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine;propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 159895971
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
propan-2-yl 4-[5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 90152487
tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71243156
propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46700963
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747
butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701029
propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216
propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 157286998) is tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)Cl.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BAISBQXHCGYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O6S.C23H28ClN3O6S.C4H7ClO2/c1-15-21(32-16-9-11-28(12-10-16)23(29)34-24(2,3)4)26-14-27-22(15)33-20-8-7-18(13-19(20)25)35(30,31)17-5-6-17;1-14(2)31-23(28)27-10-8-16(9-11-27)32-21-15(3)22(26-13-25-21)33-20-7-6-18(12-19(20)24)34(29,30)17-4-5-17;1-3(2)7-4(5)6/h7-8,13-14,16-17H,5-6,9-12H2,1-4H3;6-7,12-14,16-17H,4-5,8-11H2,1-3H3;3H,1-2H3.
What are the key properties of tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1156.60 g/mol, XLogP of 11.27, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 157286998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).