4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide

C96H141BCl5F6N31O8Zn — CID 167564585

About 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167564585) has the molecular formula C96H141BCl5F6N31O8Zn and a molecular weight of 2224.85 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 167564585
• Molecular Formula: C96H141BCl5F6N31O8Zn
• Molecular Weight: 2224.85 g/mol
• Exact Mass: 2219.93
• IUPAC Name: 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CC(=O)NCC(F)(F)F.CC(C)(C)OC(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C)c2)nc1Cl.Cl[Zn]Cl.Cn1cc(N)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H28N6O2.C19H22F3N7O.C18H30BNO4.C16H20N6.C9H10ClN5.C5H4Cl2N2.C4H6F3NO.C4H7N3.2ClH.Zn.7H2/c1-13-10-22-19(24-15-11-23-26(5)12-15)25-18(13)14-8-16-6-7-17(9-14)27(16)20(28)29-21(2,3)4;1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22;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;1-10-7-17-16(20-14-8-18-22(2)9-14)21-15(10)11-5-12-3-4-13(6-11)19-12;1-6-3-11-9(14-8(6)10)13-7-4-12-15(2)5-7;1-3-2-8-5(7)9-4(3)6;1-3(9)8-2-4(5,6)7;1-7-3-4(5)2-6-7;;;;;;;;;;/h8,10-12,16-17H,6-7,9H2,1-5H3,(H,22,24,25);5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27);10,13-14H,8-9,11H2,1-7H3;5,7-9,12-13,19H,3-4,6H2,1-2H3,(H,17,20,21);3-5H,1-2H3,(H,11,13,14);2H,1H3;2H2,1H3,(H,8,9);2-3H,5H2,1H3;2*1H;;7*1H/q;;;;;;;;;;+2;;;;;;;/p-2
• InChIKey: FCNKBRTVIMPABW-UHFFFAOYSA-L
• XLogP: 20.65
• TPSA: 443.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2224.85
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide (CID 167564585) is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide is CC(=O)NCC(F)(F)F.CC(C)(C)OC(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C)c2)nc1Cl.Cl[Zn]Cl.Cn1cc(N)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is FCNKBRTVIMPABW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H28N6O2.C19H22F3N7O.C18H30BNO4.C16H20N6.C9H10ClN5.C5H4Cl2N2.C4H6F3NO.C4H7N3.2ClH.Zn.7H2/c1-13-10-22-19(24-15-11-23-26(5)12-15)25-18(13)14-8-16-6-7-17(9-14)27(16)20(28)29-21(2,3)4;1-11-7-23-17(26-13-8-25-28(2)9-13)27-16(11)12-5-14-3-4-15(6-12)29(14)18(30)24-10-19(20,21)22;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;1-10-7-17-16(20-14-8-18-22(2)9-14)21-15(10)11-5-12-3-4-13(6-11)19-12;1-6-3-11-9(14-8(6)10)13-7-4-12-15(2)5-7;1-3-2-8-5(7)9-4(3)6;1-3(9)8-2-4(5,6)7;1-7-3-4(5)2-6-7;;;;;;;;;;/h8,10-12,16-17H,6-7,9H2,1-5H3,(H,22,24,25);5,7-9,14-15H,3-4,6,10H2,1-2H3,(H,24,30)(H,23,26,27);10,13-14H,8-9,11H2,1-7H3;5,7-9,12-13,19H,3-4,6H2,1-2H3,(H,17,20,21);3-5H,1-2H3,(H,11,13,14);2H,1H3;2H2,1H3,(H,8,9);2-3H,5H2,1H3;2*1H;;7*1H/q;;;;;;;;;;+2;;;;;;;/p-2.

What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide?

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 2224.85 g/mol, XLogP of 20.65, 14 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-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;4-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2,4-dichloro-5-methylpyrimidine;dichlorozinc;3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1-methylpyrazol-4-amine;molecular hydrogen;N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167564585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).