tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen

C69H103Cl5F3N23O8 — CID 167563802

About tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen

tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen (PubChem CID 167563802) has the molecular formula C69H103Cl5F3N23O8 and a molecular weight of 1616.99 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen.

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen
• PubChem CID: 167563802
• Molecular Formula: C69H103Cl5F3N23O8
• Molecular Weight: 1616.99 g/mol
• Exact Mass: 1613.68
• IUPAC Name: tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen
• SMILES: C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnn(C)c1.Cc1cnn(C)c1Cl.Cn1cc(N)cn1.Cn1ncc(N)c1Cl.Cn1ncc(N)c1Cl.[H][H].[H][H]
• InChI: InChI=1S/C19H21ClF3N7O.C17H22ClN3O2.C10H18O5.C5H7ClN2.C5H8N2.2C4H6ClN3.C4H7N3.CH4.2H2/c1-10-7-24-17(27-14-8-26-29(2)16(14)20)28-15(10)11-5-12-3-4-13(6-11)30(12)18(31)25-9-19(21,22)23;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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-3-7-8(2)5(4)6;1-5-3-6-7(2)4-5;2*1-8-4(5)3(6)2-7-8;1-7-3-4(5)2-6-7;;;/h5,7-8,12-13H,3-4,6,9H2,1-2H3,(H,25,31)(H,24,27,28);7,9,12-13H,5-6,8H2,1-4H3;1-6H3;3H,1-2H3;3-4H,1-2H3;2*2H,6H2,1H3;2-3H,5H2,1H3;1H4;2*1H
• InChIKey: FAABHYKEZHTWHB-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 372.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 5
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.99
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen?

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen (CID 167563802) is tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen.

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen?

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnn(C)c1.Cc1cnn(C)c1Cl.Cn1cc(N)cn1.Cn1ncc(N)c1Cl.Cn1ncc(N)c1Cl.[H][H].[H][H].

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen?

The InChIKey is FAABHYKEZHTWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N7O.C17H22ClN3O2.C10H18O5.C5H7ClN2.C5H8N2.2C4H6ClN3.C4H7N3.CH4.2H2/c1-10-7-24-17(27-14-8-26-29(2)16(14)20)28-15(10)11-5-12-3-4-13(6-11)30(12)18(31)25-9-19(21,22)23;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;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-3-7-8(2)5(4)6;1-5-3-6-7(2)4-5;2*1-8-4(5)3(6)2-7-8;1-7-3-4(5)2-6-7;;;/h5,7-8,12-13H,3-4,6,9H2,1-2H3,(H,25,31)(H,24,27,28);7,9,12-13H,5-6,8H2,1-4H3;1-6H3;3H,1-2H3;3-4H,1-2H3;2*2H,6H2,1H3;2-3H,5H2,1H3;1H4;2*1H.

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen?

tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen has a molecular weight of 1616.99 g/mol, XLogP of 15.23, 5 rotatable bonds, 5 hydrogen bond donors, and 28 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 (2-methylpropan-2-yl)oxycarbonyl carbonate;5-chloro-1,4-dimethylpyrazole;bis(5-chloro-1-methylpyrazol-4-amine);3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;1,4-dimethylpyrazole;methane;1-methylpyrazol-4-amine;molecular hydrogen is sourced from PubChem (CID 167563802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).