tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane

C138H92ClN19O11S — CID 162066916

About tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane

tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane (PubChem CID 162066916) has the molecular formula C138H92ClN19O11S and a molecular weight of 2259.90 g/mol. Its IUPAC name is tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane
• PubChem CID: 162066916
• Molecular Formula: C138H92ClN19O11S
• Molecular Weight: 2259.90 g/mol
• Exact Mass: 2257.66
• IUPAC Name: tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane
• SMILES: C.C#CC#CC#CC#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(C)(C)OC(=O)N1CC(O)C1.C[C@H](OS(C)(=O)=O)c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(O)C1.C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1.Clc1ncccn1
• InChI: InChI=1S/C46H2.C32H6.C19H23N7O2.C15H21N5O2.C13H18N4O4S.C8H15NO3.C4H3ClN2.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(25-10-14(11-25)28-19-20-7-4-8-21-19)16-23-17-15(18(27)24-16)9-22-26(17)13-5-2-3-6-13;1-9(19-7-11(21)8-19)13-17-14-12(15(22)18-13)6-16-20(14)10-4-2-3-5-10;1-8(21-22(2,19)20)11-15-12-10(13(18)16-11)7-14-17(12)9-5-3-4-6-9;1-8(2,3)12-7(11)9-4-6(10)5-9;5-4-6-2-1-3-7-4;/h1-2H;1-2H3;4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27);6,9-11,21H,2-5,7-8H2,1H3,(H,17,18,22);7-9H,3-6H2,1-2H3,(H,15,16,18);6,10H,4-5H2,1-3H3;1-3H;1H4/t;;12-;9-;8-;;;/m..110.../s1
• InChIKey: ZAOPNZIYFDGIOQ-QPLFBJSXSA-N
• XLogP: 7.86
• TPSA: 371.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.90
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane?

The IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane (CID 162066916) is tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane.

What is the SMILES notation for tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane?

The canonical SMILES for tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane is C.C#CC#CC#CC#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(C)(C)OC(=O)N1CC(O)C1.C[C@H](OS(C)(=O)=O)c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(O)C1.C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ncccn2)C1.Clc1ncccn1.

What is the InChIKey of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane?

The InChIKey is ZAOPNZIYFDGIOQ-QPLFBJSXSA-N. The full InChI is InChI=1S/C46H2.C32H6.C19H23N7O2.C15H21N5O2.C13H18N4O4S.C8H15NO3.C4H3ClN2.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(25-10-14(11-25)28-19-20-7-4-8-21-19)16-23-17-15(18(27)24-16)9-22-26(17)13-5-2-3-6-13;1-9(19-7-11(21)8-19)13-17-14-12(15(22)18-13)6-16-20(14)10-4-2-3-5-10;1-8(21-22(2,19)20)11-15-12-10(13(18)16-11)7-14-17(12)9-5-3-4-6-9;1-8(2,3)12-7(11)9-4-6(10)5-9;5-4-6-2-1-3-7-4;/h1-2H;1-2H3;4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27);6,9-11,21H,2-5,7-8H2,1H3,(H,17,18,22);7-9H,3-6H2,1-2H3,(H,15,16,18);6,10H,4-5H2,1-3H3;1-3H;1H4/t;;12-;9-;8-;;;/m..110.../s1.

What are the key properties of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane?

tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane has a molecular weight of 2259.90 g/mol, XLogP of 7.86, 12 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxyazetidine-1-carboxylate;2-chloropyrimidine;1-cyclopentyl-6-[(1R)-1-(3-hydroxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;[(1S)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl] methanesulfonate;1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane is sourced from PubChem (CID 162066916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).