(2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane

C67H98BBr2Cl5N24O7S2 — CID 160755374

About (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane

(2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane (PubChem CID 160755374) has the molecular formula C67H98BBr2Cl5N24O7S2 and a molecular weight of 1763.70 g/mol. Its IUPAC name is (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane.

Molecular Properties

• Compound Name: (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane
• PubChem CID: 160755374
• Molecular Formula: C67H98BBr2Cl5N24O7S2
• Molecular Weight: 1763.70 g/mol
• Exact Mass: 1758.44
• IUPAC Name: (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane
• SMILES: C.C.CC(C)(C)[S@@](=O)N[C@@H]1C[C@H](O)CC12CCNCC2.Cc1nc(Cl)n2cnnc2c1Br.Cc1nc(N2CCC3(CC2)C[C@@H](O)C[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C[C@@H](O)C[C@H]3N[S@](=O)C(C)(C)C)n2cnnc2c1Br.OB(O)c1cccc(Cl)c1Cl.[H]/N=N/N=N/N=N/[H]
• InChI: InChI=1S/C21H24Cl2N6O.C19H29BrN6O2S.C13H26N2O2S.C6H5BCl2O2.C6H4BrClN4.2CH4.H2N6/c1-12-17(14-3-2-4-15(22)18(14)23)19-27-25-11-29(19)20(26-12)28-7-5-21(6-8-28)10-13(30)9-16(21)24;1-12-15(20)16-23-21-11-26(16)17(22-12)25-7-5-19(6-8-25)10-13(27)9-14(19)24-29(28)18(2,3)4;1-12(2,3)18(17)15-11-8-10(16)9-13(11)4-6-14-7-5-13;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4(7)5-11-9-2-12(5)6(8)10-3;;;1-3-5-6-4-2/h2-4,11,13,16,30H,5-10,24H2,1H3;11,13-14,24,27H,5-10H2,1-4H3;10-11,14-16H,4-9H2,1-3H3;1-3,10-11H;2H,1H3;2*1H4;1-2H/b;;;;;;;3-1+,4-2+,6-5+/t13-,16+;13-,14+,29+;10-,11+,18+;;;;;/m000...../s1
• InChIKey: RXIXMUNKLDYPNJ-BRYXWWINSA-N
• XLogP: 11.89
• TPSA: 430.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.70
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane?

The IUPAC name of (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane (CID 160755374) is (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane.

What is the SMILES notation for (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane?

The canonical SMILES for (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane is C.C.CC(C)(C)[S@@](=O)N[C@@H]1C[C@H](O)CC12CCNCC2.Cc1nc(Cl)n2cnnc2c1Br.Cc1nc(N2CCC3(CC2)C[C@@H](O)C[C@H]3N)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C[C@@H](O)C[C@H]3N[S@](=O)C(C)(C)C)n2cnnc2c1Br.OB(O)c1cccc(Cl)c1Cl.[H]/N=N/N=N/N=N/[H].

What is the InChIKey of (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane?

The InChIKey is RXIXMUNKLDYPNJ-BRYXWWINSA-N. The full InChI is InChI=1S/C21H24Cl2N6O.C19H29BrN6O2S.C13H26N2O2S.C6H5BCl2O2.C6H4BrClN4.2CH4.H2N6/c1-12-17(14-3-2-4-15(22)18(14)23)19-27-25-11-29(19)20(26-12)28-7-5-21(6-8-28)10-13(30)9-16(21)24;1-12-15(20)16-23-21-11-26(16)17(22-12)25-7-5-19(6-8-25)10-13(27)9-14(19)24-29(28)18(2,3)4;1-12(2,3)18(17)15-11-8-10(16)9-13(11)4-6-14-7-5-13;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4(7)5-11-9-2-12(5)6(8)10-3;;;1-3-5-6-4-2/h2-4,11,13,16,30H,5-10,24H2,1H3;11,13-14,24,27H,5-10H2,1-4H3;10-11,14-16H,4-9H2,1-3H3;1-3,10-11H;2H,1H3;2*1H4;1-2H/b;;;;;;;3-1+,4-2+,6-5+/t13-,16+;13-,14+,29+;10-,11+,18+;;;;;/m000...../s1.

What are the key properties of (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane?

(2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane has a molecular weight of 1763.70 g/mol, XLogP of 11.89, 10 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-amino-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-2-ol;8-bromo-5-chloro-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;(R)-N-[(2R,4R)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;(2,3-dichlorophenyl)boronic acid;(E)-didiazenyldiazene;(R)-N-[(2R,4R)-2-hydroxy-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;methane is sourced from PubChem (CID 160755374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).