[(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

C29H32ClFN8O4 — CID 58196431

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]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 58196431) has the molecular formula C29H32ClFN8O4 and a molecular weight of 611.08 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.

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
• PubChem CID: 58196431
• Molecular Formula: C29H32ClFN8O4
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.22
• 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
• SMILES: CN1CCN(CCC(=O)OCN2C(=O)C/C(=C\c3cnn4c(NC5CC5)cc(Nc5cc(Cl)ccc5F)nc34)C2=O)CC1
• InChI: InChI=1S/C29H32ClFN8O4/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/h2,5,12,14-16,21,33H,3-4,6-11,13,17H2,1H3,(H,34,35)/b18-12+
• InChIKey: TWVHLESQVQLOTR-LDADJPATSA-N
• XLogP: 3.12
• TPSA: 124.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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?

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 (CID 58196431) 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.

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?

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 is CN1CCN(CCC(=O)OCN2C(=O)C/C(=C\c3cnn4c(NC5CC5)cc(Nc5cc(Cl)ccc5F)nc34)C2=O)CC1.

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?

The InChIKey is TWVHLESQVQLOTR-LDADJPATSA-N. The full InChI is InChI=1S/C29H32ClFN8O4/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/h2,5,12,14-16,21,33H,3-4,6-11,13,17H2,1H3,(H,34,35)/b18-12+.

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]-2,5-dioxopyrrolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 611.08 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 58196431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).