potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate

C51H74ClKN8O9 — CID 157084153

IUPACpotassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate
SMILESC.CC(C)(C)OC(=O)N1C2CC[C@H]1CC(O)C2.CC(C)(C)[O-].Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C.[K+]
InChIInChI=1S/C23H30N4O4.C12H21NO3.C11H10ClN3O.C4H9O.CH4.K/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-4(2,3)5;;/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3;8-10,14H,4-7H2,1-3H3;3-6H,1-2H3;1-3H3;1H4;/q;;;-1;;+1/t;8-,9?,10?;;;;/m.0..../s1
InChIKeyADWXWDZQCWSEHD-SQTICGMKSA-N
MW1017.75 g/mol
LogP7.22
Rot. Bonds6

About potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate

potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate (PubChem CID 157084153) has the molecular formula C51H74ClKN8O9 and a molecular weight of 1017.75 g/mol. Its IUPAC name is potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate
PubChem CID157084153
Molecular FormulaC51H74ClKN8O9
Molecular Weight1017.75 g/mol
Exact Mass1016.49
IUPAC Namepotassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate
SMILESC.CC(C)(C)OC(=O)N1C2CC[C@H]1CC(O)C2.CC(C)(C)[O-].Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C.[K+]
InChIInChI=1S/C23H30N4O4.C12H21NO3.C11H10ClN3O.C4H9O.CH4.K/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-4(2,3)5;;/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3;8-10,14H,4-7H2,1-3H3;3-6H,1-2H3;1-3H3;1H4;/q;;;-1;;+1/t;8-,9?,10?;;;;/m.0..../s1
InChIKeyADWXWDZQCWSEHD-SQTICGMKSA-N
XLogP7.22
TPSA207.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.75
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate?
The IUPAC name of potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate (CID 157084153) is potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate.
What is the SMILES notation for potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate?
The canonical SMILES for potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate is C.CC(C)(C)OC(=O)N1C2CC[C@H]1CC(O)C2.CC(C)(C)[O-].Cc1ncccc1Oc1ncnc(Cl)c1C.Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1C.[K+].
What is the InChIKey of potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate?
The InChIKey is ADWXWDZQCWSEHD-SQTICGMKSA-N. The full InChI is InChI=1S/C23H30N4O4.C12H21NO3.C11H10ClN3O.C4H9O.CH4.K/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-7-10(12)14-6-15-11(7)16-9-4-3-5-13-8(9)2;1-4(2,3)5;;/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3;8-10,14H,4-7H2,1-3H3;3-6H,1-2H3;1-3H3;1H4;/q;;;-1;;+1/t;8-,9?,10?;;;;/m.0..../s1.
What are the key properties of potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate?
potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate has a molecular weight of 1017.75 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl (5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine;methane;2-methylpropan-2-olate is sourced from PubChem (CID 157084153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).