tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)

C85H115ClF3IN28O15 — CID 167683297

IUPACtert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)
SMILESCc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.IC1COC1.Nc1cnn(C2COC2)c1.Nc1cnn(C2COC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2COC2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H30N6O3.C21H24F3N7O2.C17H22ClN3O2.C6H7N3O3.2C6H9N3O.C3H5IO.C3H3N3O2.3H2/c1-14-9-24-21(26-16-10-25-28(11-16)19-12-31-13-19)27-20(14)15-7-17-5-6-18(8-15)29(17)22(30)32-23(2,3)4;1-12-6-25-19(28-14-7-27-30(8-14)17-9-33-10-17)29-18(12)13-4-15-2-3-16(5-13)31(15)20(32)26-11-21(22,23)24;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;10-9(11)5-1-7-8(2-5)6-3-12-4-6;2*7-5-1-8-9(2-5)6-3-10-4-6;4-3-1-5-2-3;7-6(8)3-1-4-5-2-3;;;/h7,9-11,17-19H,5-6,8,12-13H2,1-4H3,(H,24,26,27);4,6-8,15-17H,2-3,5,9-11H2,1H3,(H,26,32)(H,25,28,29);7,9,12-13H,5-6,8H2,1-4H3;1-2,6H,3-4H2;2*1-2,6H,3-4,7H2;3H,1-2H2;1-2H,(H,4,5);3*1H
InChIKeyVVSANRZOPSXRLC-UHFFFAOYSA-N
MW1988.39 g/mol
LogP13.35
Rot. Bonds15

About tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)

tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine) (PubChem CID 167683297) has the molecular formula C85H115ClF3IN28O15 and a molecular weight of 1988.39 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-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine).

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)
PubChem CID167683297
Molecular FormulaC85H115ClF3IN28O15
Molecular Weight1988.39 g/mol
Exact Mass1986.78
IUPAC Nametert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)
SMILESCc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.IC1COC1.Nc1cnn(C2COC2)c1.Nc1cnn(C2COC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2COC2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H30N6O3.C21H24F3N7O2.C17H22ClN3O2.C6H7N3O3.2C6H9N3O.C3H5IO.C3H3N3O2.3H2/c1-14-9-24-21(26-16-10-25-28(11-16)19-12-31-13-19)27-20(14)15-7-17-5-6-18(8-15)29(17)22(30)32-23(2,3)4;1-12-6-25-19(28-14-7-27-30(8-14)17-9-33-10-17)29-18(12)13-4-15-2-3-16(5-13)31(15)20(32)26-11-21(22,23)24;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;10-9(11)5-1-7-8(2-5)6-3-12-4-6;2*7-5-1-8-9(2-5)6-3-10-4-6;4-3-1-5-2-3;7-6(8)3-1-4-5-2-3;;;/h7,9-11,17-19H,5-6,8,12-13H2,1-4H3,(H,24,26,27);4,6-8,15-17H,2-3,5,9-11H2,1H3,(H,26,32)(H,25,28,29);7,9,12-13H,5-6,8H2,1-4H3;1-2,6H,3-4H2;2*1-2,6H,3-4,7H2;3H,1-2H2;1-2H,(H,4,5);3*1H
InChIKeyVVSANRZOPSXRLC-UHFFFAOYSA-N
XLogP13.35
TPSA504.30 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.39
LogP ≤ 513.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine) with MolForge

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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-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)?
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-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine) (CID 167683297) is tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine).
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-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)?
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-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine) is Cc1cnc(Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.IC1COC1.Nc1cnn(C2COC2)c1.Nc1cnn(C2COC2)c1.O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2COC2)c1.[H][H].[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 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)?
The InChIKey is VVSANRZOPSXRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3.C21H24F3N7O2.C17H22ClN3O2.C6H7N3O3.2C6H9N3O.C3H5IO.C3H3N3O2.3H2/c1-14-9-24-21(26-16-10-25-28(11-16)19-12-31-13-19)27-20(14)15-7-17-5-6-18(8-15)29(17)22(30)32-23(2,3)4;1-12-6-25-19(28-14-7-27-30(8-14)17-9-33-10-17)29-18(12)13-4-15-2-3-16(5-13)31(15)20(32)26-11-21(22,23)24;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;10-9(11)5-1-7-8(2-5)6-3-12-4-6;2*7-5-1-8-9(2-5)6-3-10-4-6;4-3-1-5-2-3;7-6(8)3-1-4-5-2-3;;;/h7,9-11,17-19H,5-6,8,12-13H2,1-4H3,(H,24,26,27);4,6-8,15-17H,2-3,5,9-11H2,1H3,(H,26,32)(H,25,28,29);7,9,12-13H,5-6,8H2,1-4H3;1-2,6H,3-4H2;2*1-2,6H,3-4,7H2;3H,1-2H2;1-2H,(H,4,5);3*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 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine)?
tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine) has a molecular weight of 1988.39 g/mol, XLogP of 13.35, 15 rotatable bonds, 6 hydrogen bond donors, and 36 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-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-iodooxetane;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;4-nitro-1-(oxetan-3-yl)pyrazole;4-nitro-1H-pyrazole;bis(1-(oxetan-3-yl)pyrazol-4-amine) is sourced from PubChem (CID 167683297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).