(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
C84H72Cl2F2N26O9 — CID 159034132
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1c(F)cccc1Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(F)cc(Cl)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(O)cc4Cl)nc23)C(=O)N1
InChIInChI=1S/C23H20N8O2.C21H19FN6O2.C20H16ClFN6O2.C20H17ClN6O3/c32-21-11-14(23(33)29-21)10-15-13-25-31-20(27-17-2-3-17)12-19(28-22(15)31)26-16-4-6-18(7-5-16)30-9-1-8-24-30;1-11-15(22)3-2-4-16(11)25-17-9-18(24-14-5-6-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30;21-12-5-13(22)7-15(6-12)24-16-8-17(25-14-1-2-14)28-19(26-16)11(9-23-28)3-10-4-18(29)27-20(10)30;21-14-7-13(28)3-4-15(14)24-16-8-17(23-12-1-2-12)27-19(25-16)11(9-22-27)5-10-6-18(29)26-20(10)30/h1,4-10,12-13,17,27H,2-3,11H2,(H,26,28)(H,29,32,33);2-4,7,9-10,14,24H,5-6,8H2,1H3,(H,25,26)(H,27,29,30);3,5-9,14,25H,1-2,4H2,(H,24,26)(H,27,29,30);3-5,7-9,12,23,28H,1-2,6H2,(H,24,25)(H,26,29,30)/b14-10+;12-7+;10-3+;10-5+
InChIKeyJVGAVZIXIXEKRL-BMZSJKQQSA-N
MW1698.57 g/mol
LogP11.69
Rot. Bonds21
About (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159034132) has the molecular formula C84H72Cl2F2N26O9 and a molecular weight of 1698.57 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione |
|---|---|
| PubChem CID | 159034132 |
| Molecular Formula | C84H72Cl2F2N26O9 |
| Molecular Weight | 1698.57 g/mol |
| Exact Mass | 1696.53 |
| IUPAC Name | (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione |
| SMILES | Cc1c(F)cccc1Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(F)cc(Cl)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(O)cc4Cl)nc23)C(=O)N1 |
| InChI | InChI=1S/C23H20N8O2.C21H19FN6O2.C20H16ClFN6O2.C20H17ClN6O3/c32-21-11-14(23(33)29-21)10-15-13-25-31-20(27-17-2-3-17)12-19(28-22(15)31)26-16-4-6-18(7-5-16)30-9-1-8-24-30;1-11-15(22)3-2-4-16(11)25-17-9-18(24-14-5-6-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30;21-12-5-13(22)7-15(6-12)24-16-8-17(25-14-1-2-14)28-19(26-16)11(9-23-28)3-10-4-18(29)27-20(10)30;21-14-7-13(28)3-4-15(14)24-16-8-17(23-12-1-2-12)27-19(25-16)11(9-22-27)5-10-6-18(29)26-20(10)30/h1,4-10,12-13,17,27H,2-3,11H2,(H,26,28)(H,29,32,33);2-4,7,9-10,14,24H,5-6,8H2,1H3,(H,25,26)(H,27,29,30);3,5-9,14,25H,1-2,4H2,(H,24,26)(H,27,29,30);3-5,7-9,12,23,28H,1-2,6H2,(H,24,25)(H,26,29,30)/b14-10+;12-7+;10-3+;10-5+ |
| InChIKey | JVGAVZIXIXEKRL-BMZSJKQQSA-N |
| XLogP | 11.69 |
| TPSA | 439.73 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1698.57 |
| LogP ≤ 5 | 11.69 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159034132) is (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-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-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1c(F)cccc1Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(F)cc(Cl)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(O)cc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JVGAVZIXIXEKRL-BMZSJKQQSA-N. The full InChI is InChI=1S/C23H20N8O2.C21H19FN6O2.C20H16ClFN6O2.C20H17ClN6O3/c32-21-11-14(23(33)29-21)10-15-13-25-31-20(27-17-2-3-17)12-19(28-22(15)31)26-16-4-6-18(7-5-16)30-9-1-8-24-30;1-11-15(22)3-2-4-16(11)25-17-9-18(24-14-5-6-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30;21-12-5-13(22)7-15(6-12)24-16-8-17(25-14-1-2-14)28-19(26-16)11(9-23-28)3-10-4-18(29)27-20(10)30;21-14-7-13(28)3-4-15(14)24-16-8-17(23-12-1-2-12)27-19(25-16)11(9-22-27)5-10-6-18(29)26-20(10)30/h1,4-10,12-13,17,27H,2-3,11H2,(H,26,28)(H,29,32,33);2-4,7,9-10,14,24H,5-6,8H2,1H3,(H,25,26)(H,27,29,30);3,5-9,14,25H,1-2,4H2,(H,24,26)(H,27,29,30);3-5,7-9,12,23,28H,1-2,6H2,(H,24,25)(H,26,29,30)/b14-10+;12-7+;10-3+;10-5+.
What are the key properties of (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1698.57 g/mol, XLogP of 11.69, 21 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159034132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159034132 — identifiers, structure, computed properties (public domain)
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