(4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C90H82Cl4N26O6 — CID 158970335

About (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158970335) has the molecular formula C90H82Cl4N26O6 and a molecular weight of 1765.63 g/mol. Its IUPAC name is (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158970335
• Molecular Formula: C90H82Cl4N26O6
• Molecular Weight: 1765.63 g/mol
• Exact Mass: 1762.57
• IUPAC Name: (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NCCO)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCc4cccnc4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCc4ccncc4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NCCOCC)cc(Nc3cccc(Cl)c3)nc12
• InChI: InChI=1S/2C24H20ClN7O.C22H23ClN6O2.C20H19ClN6O2/c1-15-8-17(24(33)29-15)9-18-14-28-32-22(27-13-16-4-3-7-26-12-16)11-21(31-23(18)32)30-20-6-2-5-19(25)10-20;1-15-9-17(24(33)29-15)10-18-14-28-32-22(27-13-16-5-7-26-8-6-16)12-21(31-23(18)32)30-20-4-2-3-19(25)11-20;1-3-31-8-7-24-20-12-19(27-18-6-4-5-17(23)11-18)28-22-16(13-25-29(20)22)9-15-10-21(30)26-14(15)2;1-12-7-13(20(29)24-12)8-14-11-23-27-18(22-5-6-28)10-17(26-19(14)27)25-16-4-2-3-15(21)9-16/h2-7,9-12,14,27H,1,8,13H2,(H,29,33)(H,30,31);2-8,10-12,14,27H,1,9,13H2,(H,29,33)(H,30,31);4-6,9,11-13,24H,2-3,7-8,10H2,1H3,(H,26,30)(H,27,28);2-4,8-11,22,28H,1,5-7H2,(H,24,29)(H,25,26)/b17-9+;17-10+;15-9+;13-8+
• InChIKey: JNSPOQRNOGOBBS-KZTYBFFSSA-N
• XLogP: 16.04
• TPSA: 388.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1765.63
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158970335) is (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCCO)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCc4cccnc4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCc4ccncc4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NCCOCC)cc(Nc3cccc(Cl)c3)nc12.

What is the InChIKey of (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is JNSPOQRNOGOBBS-KZTYBFFSSA-N. The full InChI is InChI=1S/2C24H20ClN7O.C22H23ClN6O2.C20H19ClN6O2/c1-15-8-17(24(33)29-15)9-18-14-28-32-22(27-13-16-4-3-7-26-12-16)11-21(31-23(18)32)30-20-6-2-5-19(25)10-20;1-15-9-17(24(33)29-15)10-18-14-28-32-22(27-13-16-5-7-26-8-6-16)12-21(31-23(18)32)30-20-4-2-3-19(25)11-20;1-3-31-8-7-24-20-12-19(27-18-6-4-5-17(23)11-18)28-22-16(13-25-29(20)22)9-15-10-21(30)26-14(15)2;1-12-7-13(20(29)24-12)8-14-11-23-27-18(22-5-6-28)10-17(26-19(14)27)25-16-4-2-3-15(21)9-16/h2-7,9-12,14,27H,1,8,13H2,(H,29,33)(H,30,31);2-8,10-12,14,27H,1,9,13H2,(H,29,33)(H,30,31);4-6,9,11-13,24H,2-3,7-8,10H2,1H3,(H,26,30)(H,27,28);2-4,8-11,22,28H,1,5-7H2,(H,24,29)(H,25,26)/b17-9+;17-10+;15-9+;13-8+.

What are the key properties of (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1765.63 g/mol, XLogP of 16.04, 26 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(3-chloroanilino)-7-(2-ethoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158970335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).