(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
C64H54Cl2F2N20O7 — CID 158053960
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4F)nc23)C(=O)N1
InChIInChI=1S/C23H19FN8O2.C21H19ClN6O3.C20H16ClFN6O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34;1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30;21-13-2-1-3-14(18(13)22)25-15-8-16(24-12-4-5-12)28-19(26-15)11(9-23-28)6-10-7-17(29)27-20(10)30/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30)/b13-7+;11-6+;10-6+
InChIKeyFJUWCUFKGYUFCG-BKHXGLBJSA-N
MW1324.17 g/mol
LogP9.21
Rot. Bonds17
About (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158053960) has the molecular formula C64H54Cl2F2N20O7 and a molecular weight of 1324.17 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione |
|---|---|
| PubChem CID | 158053960 |
| Molecular Formula | C64H54Cl2F2N20O7 |
| Molecular Weight | 1324.17 g/mol |
| Exact Mass | 1322.38 |
| IUPAC Name | (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione |
| SMILES | COc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4F)nc23)C(=O)N1 |
| InChI | InChI=1S/C23H19FN8O2.C21H19ClN6O3.C20H16ClFN6O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34;1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30;21-13-2-1-3-14(18(13)22)25-15-8-16(24-12-4-5-12)28-19(26-15)11(9-23-28)6-10-7-17(29)27-20(10)30/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30)/b13-7+;11-6+;10-6+ |
| InChIKey | FJUWCUFKGYUFCG-BKHXGLBJSA-N |
| XLogP | 9.21 |
| TPSA | 328.31 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1324.17 |
| LogP ≤ 5 | 9.21 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158053960) is (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FJUWCUFKGYUFCG-BKHXGLBJSA-N. The full InChI is InChI=1S/C23H19FN8O2.C21H19ClN6O3.C20H16ClFN6O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34;1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30;21-13-2-1-3-14(18(13)22)25-15-8-16(24-12-4-5-12)28-19(26-15)11(9-23-28)6-10-7-17(29)27-20(10)30/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30)/b13-7+;11-6+;10-6+.
What are the key properties of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1324.17 g/mol, XLogP of 9.21, 17 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158053960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158053960 — identifiers, structure, computed properties (public domain)
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