tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol

C98H138BCl3F3N27O12 — CID 167698768

About tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol

tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol (PubChem CID 167698768) has the molecular formula C98H138BCl3F3N27O12 and a molecular weight of 2060.52 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol.

Molecular Properties

• Compound Name: tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol
• PubChem CID: 167698768
• Molecular Formula: C98H138BCl3F3N27O12
• Molecular Weight: 2060.52 g/mol
• Exact Mass: 2058.01
• IUPAC Name: tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol
• SMILES: CC(C)(C)OC(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.CO.Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1nn(C)cc1N.Cc1nn(C)cc1N.Cc1nn(C)cc1Nc1nccc(C2=CC3CCC(C2)N3C(=O)CCC(F)(F)F)n1.Cc1nn(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H30N6O2.C20H23F3N6O.C18H30BNO4.C17H22ClN3O2.C5H4Cl2N2.C5H7N3O2.2C5H9N3.CH4O/c1-13-11-23-20(24-18-12-27(6)26-14(18)2)25-19(13)15-9-16-7-8-17(10-15)28(16)21(29)30-22(3,4)5;1-12-17(11-28(2)27-12)26-19-24-8-6-16(25-19)13-9-14-3-4-15(10-13)29(14)18(30)5-7-20(21,22)23;1-16(2,3)22-15(21)20-13-8-9-14(20)11-12(10-13)19-23-17(4,5)18(6,7)24-19;1-10-9-19-15(18)20-14(10)11-7-12-5-6-13(8-11)21(12)16(22)23-17(2,3)4;1-3-2-8-5(7)9-4(3)6;1-4-5(8(9)10)3-7(2)6-4;2*1-4-5(6)3-8(2)7-4;1-2/h9,11-12,16-17H,7-8,10H2,1-6H3,(H,23,24,25);6,8-9,11,14-15H,3-5,7,10H2,1-2H3,(H,24,25,26);10,13-14H,8-9,11H2,1-7H3;7,9,12-13H,5-6,8H2,1-4H3;2H,1H3;3H,1-2H3;2*3H,6H2,1-2H3;2H,1H3
• InChIKey: YBEHDQYWWLGGBK-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 459.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.52
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol?

The IUPAC name of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol (CID 167698768) is tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol.

What is the SMILES notation for tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol?

The canonical SMILES for tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol is CC(C)(C)OC(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.CO.Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1nn(C)cc1N.Cc1nn(C)cc1N.Cc1nn(C)cc1Nc1nccc(C2=CC3CCC(C2)N3C(=O)CCC(F)(F)F)n1.Cc1nn(C)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol?

The InChIKey is YBEHDQYWWLGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.C20H23F3N6O.C18H30BNO4.C17H22ClN3O2.C5H4Cl2N2.C5H7N3O2.2C5H9N3.CH4O/c1-13-11-23-20(24-18-12-27(6)26-14(18)2)25-19(13)15-9-16-7-8-17(10-15)28(16)21(29)30-22(3,4)5;1-12-17(11-28(2)27-12)26-19-24-8-6-16(25-19)13-9-14-3-4-15(10-13)29(14)18(30)5-7-20(21,22)23;1-16(2,3)22-15(21)20-13-8-9-14(20)11-12(10-13)19-23-17(4,5)18(6,7)24-19;1-10-9-19-15(18)20-14(10)11-7-12-5-6-13(8-11)21(12)16(22)23-17(2,3)4;1-3-2-8-5(7)9-4(3)6;1-4-5(8(9)10)3-7(2)6-4;2*1-4-5(6)3-8(2)7-4;1-2/h9,11-12,16-17H,7-8,10H2,1-6H3,(H,23,24,25);6,8-9,11,14-15H,3-5,7,10H2,1-2H3,(H,24,25,26);10,13-14H,8-9,11H2,1-7H3;7,9,12-13H,5-6,8H2,1-4H3;2H,1H3;3H,1-2H3;2*3H,6H2,1-2H3;2H,1H3.

What are the key properties of tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol?

tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol has a molecular weight of 2060.52 g/mol, XLogP of 18.55, 11 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-methylpyrimidine;1,3-dimethyl-4-nitropyrazole;bis(1,3-dimethylpyrazol-4-amine);1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;methanol is sourced from PubChem (CID 167698768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).