tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate

C22H24F6N4O8S2 — CID 23160590

IUPACtert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(OS(=O)(=O)C(F)(F)F)cccc3OS(=O)(=O)C(F)(F)F)nc(N)n2)C1
InChIInChI=1S/C22H24F6N4O8S2/c1-20(2,3)38-19(33)32-9-5-6-12(11-32)13-10-14(31-18(29)30-13)17-15(39-41(34,35)21(23,24)25)7-4-8-16(17)40-42(36,37)22(26,27)28/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H2,29,30,31)
InChIKeyLQTMPCZDUGCJSP-UHFFFAOYSA-N
MW650.58 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 23160590) has the molecular formula C22H24F6N4O8S2 and a molecular weight of 650.58 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID23160590
Molecular FormulaC22H24F6N4O8S2
Molecular Weight650.58 g/mol
Exact Mass650.09
IUPAC Nametert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(OS(=O)(=O)C(F)(F)F)cccc3OS(=O)(=O)C(F)(F)F)nc(N)n2)C1
InChIInChI=1S/C22H24F6N4O8S2/c1-20(2,3)38-19(33)32-9-5-6-12(11-32)13-10-14(31-18(29)30-13)17-15(39-41(34,35)21(23,24)25)7-4-8-16(17)40-42(36,37)22(26,27)28/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H2,29,30,31)
InChIKeyLQTMPCZDUGCJSP-UHFFFAOYSA-N
XLogP4.30
TPSA168.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618265
tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618237
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913
tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
CID 136603077
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 23160590) is tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(OS(=O)(=O)C(F)(F)F)cccc3OS(=O)(=O)C(F)(F)F)nc(N)n2)C1.
What is the InChIKey of tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is LQTMPCZDUGCJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O8S2/c1-20(2,3)38-19(33)32-9-5-6-12(11-32)13-10-14(31-18(29)30-13)17-15(39-41(34,35)21(23,24)25)7-4-8-16(17)40-42(36,37)22(26,27)28/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H2,29,30,31).
What are the key properties of tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 650.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 23160590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).