2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne

C210H131BrIN17O11S — CID 159289270

About 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne

2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne (PubChem CID 159289270) has the molecular formula C210H131BrIN17O11S and a molecular weight of 3307.34 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne.

Molecular Properties

• Compound Name: 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne
• PubChem CID: 159289270
• Molecular Formula: C210H131BrIN17O11S
• Molecular Weight: 3307.34 g/mol
• Exact Mass: 3303.82
• IUPAC Name: 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne
• SMILES: C.C#CC#CC.C#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC(I)C1.C[C@H](OS(C)(=O)=O)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.Cc1cccc(Br)n1.Cc1cccc(C2CCC2)n1.Cc1cccc(C2CN(C(=O)OC(C)(C)C)C2)n1.Cc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1.Cc1cccc(C2CNC2)n1
• InChI: InChI=1S/2C39H4.C38H2.C21H26N6O2.C14H20N2O2.C13H18N4O5S.C10H13N.C9H12N2.C8H14INO2.C7H4.C6H6BrN.C5H4.CH4/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16;1-10-6-5-7-12(15-10)11-8-16(9-11)13(17)18-14(2,3)4;1-8(22-23(2,19)20)11-15-12-10(13(18)16-11)7-14-17(12)9-3-5-21-6-4-9;1-8-4-2-7-10(11-8)9-5-3-6-9;1-7-3-2-4-9(11-7)8-5-10-6-8;1-8(2,3)12-7(11)10-4-6(9)5-10;1-3-5-7-6-4-2;1-5-3-2-4-6(7)8-5;1-3-5-4-2;/h2*1H,2H3;1-2H;3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28);5-7,11H,8-9H2,1-4H3;7-9H,3-6H2,1-2H3,(H,15,16,18);2,4,7,9H,3,5-6H2,1H3;2-4,8,10H,5-6H2,1H3;6H,4-5H2,1-3H3;1H,2H3;2-4H,1H3;1H,2H3;1H4/t;;;14-;;8-;;;;;;;/m...1.0......./s1
• InChIKey: KZXDHZGKGWJAMV-KIPQBCNBSA-N
• XLogP: 17.13
• TPSA: 327.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3307.34
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne?

The IUPAC name of 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne (CID 159289270) is 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne.

What is the SMILES notation for 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne?

The canonical SMILES for 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne is C.C#CC#CC.C#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC(I)C1.C[C@H](OS(C)(=O)=O)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.Cc1cccc(Br)n1.Cc1cccc(C2CCC2)n1.Cc1cccc(C2CN(C(=O)OC(C)(C)C)C2)n1.Cc1cccc(C2CN([C@H](C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)n1.Cc1cccc(C2CNC2)n1.

What is the InChIKey of 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne?

The InChIKey is KZXDHZGKGWJAMV-KIPQBCNBSA-N. The full InChI is InChI=1S/2C39H4.C38H2.C21H26N6O2.C14H20N2O2.C13H18N4O5S.C10H13N.C9H12N2.C8H14INO2.C7H4.C6H6BrN.C5H4.CH4/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-13-4-3-5-18(23-13)15-11-26(12-15)14(2)19-24-20-17(21(28)25-19)10-22-27(20)16-6-8-29-9-7-16;1-10-6-5-7-12(15-10)11-8-16(9-11)13(17)18-14(2,3)4;1-8(22-23(2,19)20)11-15-12-10(13(18)16-11)7-14-17(12)9-3-5-21-6-4-9;1-8-4-2-7-10(11-8)9-5-3-6-9;1-7-3-2-4-9(11-7)8-5-10-6-8;1-8(2,3)12-7(11)10-4-6(9)5-10;1-3-5-7-6-4-2;1-5-3-2-4-6(7)8-5;1-3-5-4-2;/h2*1H,2H3;1-2H;3-5,10,14-16H,6-9,11-12H2,1-2H3,(H,24,25,28);5-7,11H,8-9H2,1-4H3;7-9H,3-6H2,1-2H3,(H,15,16,18);2,4,7,9H,3,5-6H2,1H3;2-4,8,10H,5-6H2,1H3;6H,4-5H2,1-3H3;1H,2H3;2-4H,1H3;1H,2H3;1H4/t;;;14-;;8-;;;;;;;/m...1.0......./s1.

What are the key properties of 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne?

2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne has a molecular weight of 3307.34 g/mol, XLogP of 17.13, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-yl)-6-methylpyridine;2-bromo-6-methylpyridine;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(6-methyl-2-pyridinyl)azetidine-1-carboxylate;2-cyclobutyl-6-methylpyridine;hepta-1,3,5-triyne;methane;6-[(1R)-1-[3-(6-methyl-2-pyridinyl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;bis(nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne);octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne;[(1S)-1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl] methanesulfonate;penta-1,3-diyne is sourced from PubChem (CID 159289270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).