[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid

C58H66Cl2F2N16O9 — CID 159185013

About [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid (PubChem CID 159185013) has the molecular formula C58H66Cl2F2N16O9 and a molecular weight of 1240.17 g/mol. Its IUPAC name is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid.

Molecular Properties

• Compound Name: [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid
• PubChem CID: 159185013
• Molecular Formula: C58H66Cl2F2N16O9
• Molecular Weight: 1240.17 g/mol
• Exact Mass: 1238.45
• IUPAC Name: [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid
• SMILES: CN1CCN(CCC(=O)O)CC1.CN1CCN(CCC(=O)OCN2C(=O)C/C(=C\c3cnn4c(NC5CC5)cc(Nc5cc(Cl)ccc5F)nc34)C2=O)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1CO
• InChI: InChI=1S/C29H32ClFN8O4.C21H18ClFN6O3.C8H16N2O2/c1-36-8-10-37(11-9-36)7-6-27(41)43-17-38-26(40)13-18(29(38)42)12-19-16-32-39-25(33-21-3-4-21)15-24(35-28(19)39)34-23-14-20(30)2-5-22(23)31;22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(31)28(10-30)21(11)32;1-9-4-6-10(7-5-9)3-2-8(11)12/h2,5,12,14-16,21,33H,3-4,6-11,13,17H2,1H3,(H,34,35);1,4-5,7-9,14,25,30H,2-3,6,10H2,(H,26,27);2-7H2,1H3,(H,11,12)/b18-12+;11-5+
• InChIKey: KNJKHILULCNNDL-BHPHNCLSSA-N
• XLogP: 5.76
• TPSA: 280.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1240.17
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid?

The IUPAC name of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid (CID 159185013) is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid.

What is the SMILES notation for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid?

The canonical SMILES for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid is CN1CCN(CCC(=O)O)CC1.CN1CCN(CCC(=O)OCN2C(=O)C/C(=C\c3cnn4c(NC5CC5)cc(Nc5cc(Cl)ccc5F)nc34)C2=O)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1CO.

What is the InChIKey of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid?

The InChIKey is KNJKHILULCNNDL-BHPHNCLSSA-N. The full InChI is InChI=1S/C29H32ClFN8O4.C21H18ClFN6O3.C8H16N2O2/c1-36-8-10-37(11-9-36)7-6-27(41)43-17-38-26(40)13-18(29(38)42)12-19-16-32-39-25(33-21-3-4-21)15-24(35-28(19)39)34-23-14-20(30)2-5-22(23)31;22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(31)28(10-30)21(11)32;1-9-4-6-10(7-5-9)3-2-8(11)12/h2,5,12,14-16,21,33H,3-4,6-11,13,17H2,1H3,(H,34,35);1,4-5,7-9,14,25,30H,2-3,6,10H2,(H,26,27);2-7H2,1H3,(H,11,12)/b18-12+;11-5+;.

What are the key properties of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid?

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid has a molecular weight of 1240.17 g/mol, XLogP of 5.76, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;3-(4-methylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 159185013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).