6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium
C99H94Cl2F12IN13O7UV — CID 159834608
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium
SMILESCCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(C2CC3(CNC3)C2)cc1.N#Cc1ccc(I)cc1.NCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.[H][3H].[U].[V]
InChIInChI=1S/C30H28ClF3N4O2.C20H17F3N2O.C20H21F3N2O.C13H14F3NO.C9H8ClN3O2.C7H4IN.U.V.H2/c1-2-25-27(38-16-22(31)15-35-28(38)36-25)26(39)12-5-19-3-8-23(9-4-19)37-17-29(18-37)13-21(14-29)20-6-10-24(11-7-20)40-30(32,33)34;1-24-16-4-6-17(7-5-16)25-12-19(13-25)10-15(11-19)14-2-8-18(9-3-14)26-20(21,22)23;21-20(22,23)26-18-7-3-15(4-8-18)16-9-19(10-16)12-25(13-19)17-5-1-14(11-24)2-6-17;14-13(15,16)18-11-3-1-9(2-4-11)10-5-12(6-10)7-17-8-12;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;;;/h3-4,6-11,15-16,21H,2,5,12-14,17-18H2,1H3;2-9,15H,10-13H2;1-8,16H,9-13,24H2;1-4,10,17H,5-8H2;3-4H,2H2,1H3,(H,14,15);1-4H;;;1H/i;;;;;;;;1+2
InChIKeyNNWZROWHEGJTCO-JLGFWVMKSA-N
MW2294.69 g/mol
LogP24.09
Rot. Bonds19
About 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium
6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium (PubChem CID 159834608) has the molecular formula C99H94Cl2F12IN13O7UV and a molecular weight of 2294.69 g/mol. Its IUPAC name is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium.
Molecular Properties
| Compound Name | 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium |
|---|---|
| PubChem CID | 159834608 |
| Molecular Formula | C99H94Cl2F12IN13O7UV |
| Molecular Weight | 2294.69 g/mol |
| Exact Mass | 2292.57 |
| IUPAC Name | 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium |
| SMILES | CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(C2CC3(CNC3)C2)cc1.N#Cc1ccc(I)cc1.NCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.[H][3H].[U].[V] |
| InChI | InChI=1S/C30H28ClF3N4O2.C20H17F3N2O.C20H21F3N2O.C13H14F3NO.C9H8ClN3O2.C7H4IN.U.V.H2/c1-2-25-27(38-16-22(31)15-35-28(38)36-25)26(39)12-5-19-3-8-23(9-4-19)37-17-29(18-37)13-21(14-29)20-6-10-24(11-7-20)40-30(32,33)34;1-24-16-4-6-17(7-5-16)25-12-19(13-25)10-15(11-19)14-2-8-18(9-3-14)26-20(21,22)23;21-20(22,23)26-18-7-3-15(4-8-18)16-9-19(10-16)12-25(13-19)17-5-1-14(11-24)2-6-17;14-13(15,16)18-11-3-1-9(2-4-11)10-5-12(6-10)7-17-8-12;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;;;/h3-4,6-11,15-16,21H,2,5,12-14,17-18H2,1H3;2-9,15H,10-13H2;1-8,16H,9-13,24H2;1-4,10,17H,5-8H2;3-4H,2H2,1H3,(H,14,15);1-4H;;;1H/i;;;;;;;;1+2 |
| InChIKey | NNWZROWHEGJTCO-JLGFWVMKSA-N |
| XLogP | 24.09 |
| TPSA | 227.59 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2294.69 |
| LogP ≤ 5 | 24.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium?
The IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium (CID 159834608) is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium.
What is the SMILES notation for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium?
The canonical SMILES for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium is CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(C2CC3(CNC3)C2)cc1.N#Cc1ccc(I)cc1.NCc1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CC(c4ccc(OC(F)(F)F)cc4)C3)C2)cc1.[H][3H].[U].[V].
What is the InChIKey of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium?
The InChIKey is NNWZROWHEGJTCO-JLGFWVMKSA-N. The full InChI is InChI=1S/C30H28ClF3N4O2.C20H17F3N2O.C20H21F3N2O.C13H14F3NO.C9H8ClN3O2.C7H4IN.U.V.H2/c1-2-25-27(38-16-22(31)15-35-28(38)36-25)26(39)12-5-19-3-8-23(9-4-19)37-17-29(18-37)13-21(14-29)20-6-10-24(11-7-20)40-30(32,33)34;1-24-16-4-6-17(7-5-16)25-12-19(13-25)10-15(11-19)14-2-8-18(9-3-14)26-20(21,22)23;21-20(22,23)26-18-7-3-15(4-8-18)16-9-19(10-16)12-25(13-19)17-5-1-14(11-24)2-6-17;14-13(15,16)18-11-3-1-9(2-4-11)10-5-12(6-10)7-17-8-12;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;;;/h3-4,6-11,15-16,21H,2,5,12-14,17-18H2,1H3;2-9,15H,10-13H2;1-8,16H,9-13,24H2;1-4,10,17H,5-8H2;3-4H,2H2,1H3,(H,14,15);1-4H;;;1H/i;;;;;;;;1+2.
What are the key properties of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium?
6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium has a molecular weight of 2294.69 g/mol, XLogP of 24.09, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]propan-1-one;4-iodobenzonitrile;2-(4-isocyanophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptane;[4-[6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.3]heptan-2-yl]phenyl]methanamine;tritium monohydride;uranium;vanadium is sourced from PubChem (CID 159834608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159834608 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.