tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate

C28H39N3O6S — CID 71243156

IUPACtert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
SMILESCCC1C[C@H](Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3C)c2C)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O6S/c1-8-20-15-21(14-18(3)31(20)27(32)37-28(5,6)7)35-25-19(4)26(30-16-29-25)36-24-12-11-23(13-17(24)2)38(33,34)22-9-10-22/h11-13,16,18,20-22H,8-10,14-15H2,1-7H3/t18-,20?,21+/m0/s1
InChIKeyGHNPNXQBVBFWTQ-MNBHBKLXSA-N
MW545.70 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate

tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate (PubChem CID 71243156) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
PubChem CID71243156
Molecular FormulaC28H39N3O6S
Molecular Weight545.70 g/mol
Exact Mass545.26
IUPAC Nametert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate
SMILESCCC1C[C@H](Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3C)c2C)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O6S/c1-8-20-15-21(14-18(3)31(20)27(32)37-28(5,6)7)35-25-19(4)26(30-16-29-25)36-24-12-11-23(13-17(24)2)38(33,34)22-9-10-22/h11-13,16,18,20-22H,8-10,14-15H2,1-7H3/t18-,20?,21+/m0/s1
InChIKeyGHNPNXQBVBFWTQ-MNBHBKLXSA-N
XLogP5.77
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414647
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
2,2-dimethylpropyl 3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415030
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
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
3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-(2-methylpropylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 58414894
(2,5-dioxopyrrolidin-1-yl) (1-methylcyclobutyl) carbonate;(1-methylcyclobutyl) (5S)-3-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 160918657
butyl 4-[6-(4-cyclopropylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701029
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415143
tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414752
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate (CID 71243156) is tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate is CCC1C[C@H](Oc2ncnc(Oc3ccc(S(=O)(=O)C4CC4)cc3C)c2C)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate?
The InChIKey is GHNPNXQBVBFWTQ-MNBHBKLXSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-8-20-15-21(14-18(3)31(20)27(32)37-28(5,6)7)35-25-19(4)26(30-16-29-25)36-24-12-11-23(13-17(24)2)38(33,34)22-9-10-22/h11-13,16,18,20-22H,8-10,14-15H2,1-7H3/t18-,20?,21+/m0/s1.
What are the key properties of tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate?
tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate has a molecular weight of 545.70 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,6S)-4-[6-(4-cyclopropylsulfonyl-2-methylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-ethyl-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 71243156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).