6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;3,3-difluorocyclopentan-1-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine;dihydrochloride
C107H152B2Cl5F15N20O10S — CID 159002456
Data last refreshed: (MolForge compound catalog, from PubChem)
About 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;3,3-difluorocyclopentan-1-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine;dihydrochloride
6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;3,3-difluorocyclopentan-1-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine;dihydrochloride (PubChem CID 159002456) has the molecular formula C107H152B2Cl5F15N20O10S and a molecular weight of 2394.45 g/mol. Its IUPAC name is 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;3,3-difluorocyclopentan-1-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine;dihydrochloride.
Molecular Properties
| Compound Name | 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;3,3-difluorocyclopentan-1-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine;dihydrochloride |
|---|---|
| PubChem CID | 159002456 |
| Molecular Formula | C107H152B2Cl5F15N20O10S |
| Molecular Weight | 2394.45 g/mol |
| Exact Mass | 2391.01 |
| IUPAC Name | 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;4-(4,6-dichloropyrimidin-2-yl)morpholine;3,3-difluorocyclopentan-1-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine;dihydrochloride |
| SMILES | CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(F)(F)C4)nc(N4CCOCC4)n3)c2)C1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1C.Cl.Cl.Clc1cc(Cl)nc(N2CCOCC2)n1.FC(F)(F)C[C@@H]1CCNC1.FC1(F)CCC(Nc2cc(Cl)nc(N3CCOCC3)n2)C1.NC1CCC(F)(F)C1.S |
| InChI | InChI=1S/C27H36F2N6O2.C20H28BF3N2O3.C15H19F3N2O.C13H20BNO2.C13H17ClF2N4O.C8H9Cl2N3O.C6H10F3N.C5H9F2N.2ClH.H2S/c1-3-19-7-9-35(17-19)26(36)31-20-5-4-18(2)22(14-20)23-15-24(30-21-6-8-27(28,29)16-21)33-25(32-23)34-10-12-37-13-11-34;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-10-3-4-13(7-11(10)2)19-14(21)20-6-5-12(9-20)8-15(16,17)18;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;14-10-7-11(17-9-1-2-13(15,16)8-9)19-12(18-10)20-3-5-21-6-4-20;9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13;7-6(8,9)3-5-1-2-10-4-5;6-5(7)2-1-4(8)3-5;;;/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,31,36)(H,30,32,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3-4,7,12H,5-6,8-9H2,1-2H3,(H,19,21);6-8H,15H2,1-5H3;7,9H,1-6,8H2,(H,17,18,19);5H,1-4H2;5,10H,1-4H2;4H,1-3,8H2;2*1H;1H2/t19-,21?;14-;12-;;;;5-;;;;/m100...0..../s1 |
| InChIKey | BYVMZLDASXNHTM-VQOZRWPISA-N |
| XLogP | 23.06 |
| TPSA | 336.82 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2394.45 |
| LogP ≤ 5 | 23.06 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 159002456 — identifiers, structure, computed properties (public domain)
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