(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C83H68Cl3F3N26O8 — CID 159658418

IUPAC(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(F)ccc4Cl)nc23)C(=O)N1.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.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C23H19FN8O2.2C20H16ClFN6O2.C20H17ClN6O2/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;21-14-4-1-12(22)7-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)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;21-14-3-1-2-4-15(14)24-16-9-17(23-13-5-6-13)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);1,4-5,7-9,13,24H,2-3,6H2,(H,25,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30);1-4,7,9-10,13,23H,5-6,8H2,(H,24,25)(H,26,28,29)/b13-7+;10-5+;10-6+;11-7+
InChIKeyMSLXOXBPBCNAPD-RTYBIKPCSA-N
MW1720.98 g/mol
LogP12.47
Rot. Bonds21

About (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159658418) has the molecular formula C83H68Cl3F3N26O8 and a molecular weight of 1720.98 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[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-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID159658418
Molecular FormulaC83H68Cl3F3N26O8
Molecular Weight1720.98 g/mol
Exact Mass1718.47
IUPAC Name(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(F)ccc4Cl)nc23)C(=O)N1.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.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C23H19FN8O2.2C20H16ClFN6O2.C20H17ClN6O2/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;21-14-4-1-12(22)7-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)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;21-14-3-1-2-4-15(14)24-16-9-17(23-13-5-6-13)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);1,4-5,7-9,13,24H,2-3,6H2,(H,25,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30);1-4,7,9-10,13,23H,5-6,8H2,(H,24,25)(H,26,28,29)/b13-7+;10-5+;10-6+;11-7+
InChIKeyMSLXOXBPBCNAPD-RTYBIKPCSA-N
XLogP12.47
TPSA419.50 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001720.98
LogP ≤ 512.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[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-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159658418) is (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[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-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[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-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(F)ccc4Cl)nc23)C(=O)N1.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.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MSLXOXBPBCNAPD-RTYBIKPCSA-N. The full InChI is InChI=1S/C23H19FN8O2.2C20H16ClFN6O2.C20H17ClN6O2/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;21-14-4-1-12(22)7-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)11(9-23-28)5-10-6-18(29)27-20(10)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;21-14-3-1-2-4-15(14)24-16-9-17(23-13-5-6-13)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);1,4-5,7-9,13,24H,2-3,6H2,(H,25,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30);1-4,7,9-10,13,23H,5-6,8H2,(H,24,25)(H,26,28,29)/b13-7+;10-5+;10-6+;11-7+.
What are the key properties of (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[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 1720.98 g/mol, XLogP of 12.47, 21 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-fluoroanilino)-7-(cyclopropylamino)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-[[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 159658418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).