(3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C22H24ClN7O — CID 157234738

About (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157234738) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157234738
• Molecular Formula: C22H24ClN7O
• Molecular Weight: 437.94 g/mol
• Exact Mass: 437.17
• IUPAC Name: (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NCCN(C)C)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
• InChI: InChI=1S/C22H24ClN7O/c1-14-9-15(22(31)26-14)10-16-13-25-30-20(24-7-8-29(2)3)12-19(28-21(16)30)27-18-6-4-5-17(23)11-18/h4-6,10-13,24H,1,7-9H2,2-3H3,(H,26,31)(H,27,28)/b15-10+
• InChIKey: NKMUXFUVLUXKRU-XNTDXEJSSA-N
• XLogP: 3.52
• TPSA: 86.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.94
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157234738) is (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCCN(C)C)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is NKMUXFUVLUXKRU-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-14-9-15(22(31)26-14)10-16-13-25-30-20(24-7-8-29(2)3)12-19(28-21(16)30)27-18-6-4-5-17(23)11-18/h4-6,10-13,24H,1,7-9H2,2-3H3,(H,26,31)(H,27,28)/b15-10+.

What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 437.94 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(3-chloroanilino)-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157234738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).