(R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane

C81H116BBr4Cl5N24O5S5 — CID 162044423

About (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane

(R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane (PubChem CID 162044423) has the molecular formula C81H116BBr4Cl5N24O5S5 and a molecular weight of 2174.01 g/mol. Its IUPAC name is (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane.

Molecular Properties

• Compound Name: (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane
• PubChem CID: 162044423
• Molecular Formula: C81H116BBr4Cl5N24O5S5
• Molecular Weight: 2174.01 g/mol
• Exact Mass: 2166.34
• IUPAC Name: (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane
• SMILES: C.CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCNCC2.CCO.CSc1nc(C)c(Br)c(Cl)n1.CSc1nc(C)c(Br)c(NN)n1.CSc1nc(C)c(Br)c2nncn12.Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2cnnc2c1Br.OB(O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C21H24Cl2N6.C19H29BrN6OS.C13H26N2OS.C7H7BrN4S.C6H5BCl2O2.C6H6BrClN2S.C6H9BrN4S.C2H6O.CH4/c1-13-17(14-4-2-5-15(22)18(14)23)19-27-25-12-29(19)20(26-13)28-10-8-21(9-11-28)7-3-6-16(21)24;1-13-15(20)16-23-21-12-26(16)17(22-13)25-10-8-19(9-11-25)7-5-6-14(19)24-28(27)18(2,3)4;1-12(2,3)17(16)15-11-5-4-6-13(11)7-9-14-10-8-13;1-4-5(8)6-11-9-3-12(6)7(10-4)13-2;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4(7)5(8)10-6(9-3)11-2;1-3-4(7)5(11-8)10-6(9-3)12-2;1-2-3;/h2,4-5,12,16H,3,6-11,24H2,1H3;12,14,24H,5-11H2,1-4H3;11,14-15H,4-10H2,1-3H3;3H,1-2H3;1-3,10-11H;1-2H3;8H2,1-2H3,(H,9,10,11);3H,2H2,1H3;1H4/t16-;14-,28-;11-,17-;;;;;;/m111....../s1
• InChIKey: YXRWVWVMCBRNAC-HZCMSNNNSA-N
• XLogP: 17.55
• TPSA: 382.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.01
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane?

The IUPAC name of (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane (CID 162044423) is (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane.

What is the SMILES notation for (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane?

The canonical SMILES for (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane is C.CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCNCC2.CCO.CSc1nc(C)c(Br)c(Cl)n1.CSc1nc(C)c(Br)c(NN)n1.CSc1nc(C)c(Br)c2nncn12.Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2cnnc2c1Br.OB(O)c1cccc(Cl)c1Cl.

What is the InChIKey of (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane?

The InChIKey is YXRWVWVMCBRNAC-HZCMSNNNSA-N. The full InChI is InChI=1S/C21H24Cl2N6.C19H29BrN6OS.C13H26N2OS.C7H7BrN4S.C6H5BCl2O2.C6H6BrClN2S.C6H9BrN4S.C2H6O.CH4/c1-13-17(14-4-2-5-15(22)18(14)23)19-27-25-12-29(19)20(26-13)28-10-8-21(9-11-28)7-3-6-16(21)24;1-13-15(20)16-23-21-12-26(16)17(22-13)25-10-8-19(9-11-25)7-5-6-14(19)24-28(27)18(2,3)4;1-12(2,3)17(16)15-11-5-4-6-13(11)7-9-14-10-8-13;1-4-5(8)6-11-9-3-12(6)7(10-4)13-2;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4(7)5(8)10-6(9-3)11-2;1-3-4(7)5(11-8)10-6(9-3)12-2;1-2-3;/h2,4-5,12,16H,3,6-11,24H2,1H3;12,14,24H,5-11H2,1-4H3;11,14-15H,4-10H2,1-3H3;3H,1-2H3;1-3,10-11H;1-2H3;8H2,1-2H3,(H,9,10,11);3H,2H2,1H3;1H4/t16-;14-,28-;11-,17-;;;;;;/m111....../s1.

What are the key properties of (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane?

(R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane has a molecular weight of 2174.01 g/mol, XLogP of 17.55, 12 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;(5-bromo-6-methyl-2-methylsulfanylpyrimidin-4-yl)hydrazine;8-bromo-7-methyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;ethanol;methane is sourced from PubChem (CID 162044423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).