tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride

C99H128Cl2N22O16 — CID 167598361

About tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride

tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride (PubChem CID 167598361) has the molecular formula C99H128Cl2N22O16 and a molecular weight of 1953.16 g/mol. Its IUPAC name is tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride
• PubChem CID: 167598361
• Molecular Formula: C99H128Cl2N22O16
• Molecular Weight: 1953.16 g/mol
• Exact Mass: 1950.93
• IUPAC Name: tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(n1cc(N)cn1)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1cc([N+](=O)[O-])cn1)C2.CC1(C(=O)O)CC1.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC5CCC(C4)N5)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3)ncc2C)cc1.Cl.[H][H]
• InChI: InChI=1S/C28H34N6O4.C23H26N6O2.C15H22N4O4.C15H24N4O2.C13H11ClN2O2.C5H8O2.ClH.H2/c1-17-14-29-26(32-24(17)18-6-8-19(9-7-18)25(35)37-5)31-20-15-30-33(16-20)23-12-21-10-11-22(13-23)34(21)27(36)38-28(2,3)4;1-14-11-24-23(28-21(14)15-3-5-16(6-4-15)22(30)31-2)27-19-12-25-29(13-19)20-9-17-7-8-18(10-20)26-17;1-15(2,3)23-14(20)18-10-4-5-11(18)7-12(6-10)17-9-13(8-16-17)19(21)22;1-15(2,3)21-14(20)19-11-4-5-12(19)7-13(6-11)18-9-10(16)8-17-18;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-5(2-3-5)4(6)7;;/h6-9,14-16,21-23H,10-13H2,1-5H3,(H,29,31,32);3-6,11-13,17-18,20,26H,7-10H2,1-2H3,(H,24,27,28);8-12H,4-7H2,1-3H3;8-9,11-13H,4-7,16H2,1-3H3;3-7H,1-2H3;2-3H2,1H3,(H,6,7);2*1H
• InChIKey: XTSPVOCGWXNVKS-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 458.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.16
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride?

The IUPAC name of tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride (CID 167598361) is tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride.

What is the SMILES notation for tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride?

The canonical SMILES for tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride is CC(C)(C)OC(=O)N1C2CCC1CC(n1cc(N)cn1)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1cc([N+](=O)[O-])cn1)C2.CC1(C(=O)O)CC1.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC5CCC(C4)N5)c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3)ncc2C)cc1.Cl.[H][H].

What is the InChIKey of tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride?

The InChIKey is XTSPVOCGWXNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4.C23H26N6O2.C15H22N4O4.C15H24N4O2.C13H11ClN2O2.C5H8O2.ClH.H2/c1-17-14-29-26(32-24(17)18-6-8-19(9-7-18)25(35)37-5)31-20-15-30-33(16-20)23-12-21-10-11-22(13-23)34(21)27(36)38-28(2,3)4;1-14-11-24-23(28-21(14)15-3-5-16(6-4-15)22(30)31-2)27-19-12-25-29(13-19)20-9-17-7-8-18(10-20)26-17;1-15(2,3)23-14(20)18-10-4-5-11(18)7-12(6-10)17-9-13(8-16-17)19(21)22;1-15(2,3)21-14(20)19-11-4-5-12(19)7-13(6-11)18-9-10(16)8-17-18;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-5(2-3-5)4(6)7;;/h6-9,14-16,21-23H,10-13H2,1-5H3,(H,29,31,32);3-6,11-13,17-18,20,26H,7-10H2,1-2H3,(H,24,27,28);8-12H,4-7H2,1-3H3;8-9,11-13H,4-7,16H2,1-3H3;3-7H,1-2H3;2-3H2,1H3,(H,6,7);2*1H.

What are the key properties of tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride?

tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride has a molecular weight of 1953.16 g/mol, XLogP of 18.81, 16 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-aminopyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methyl 4-[2-[[1-(8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;1-methylcyclopropane-1-carboxylic acid;molecular hydrogen;hydrochloride is sourced from PubChem (CID 167598361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).