(3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C22H28N6O2 — CID 158732423

About (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158732423) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158732423
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCC4(CO)CCCC4)nc23)C(=O)N1
• InChI: InChI=1S/C22H28N6O2/c1-14-8-15(21(30)25-14)9-16-11-24-28-19(26-17-4-5-17)10-18(27-20(16)28)23-12-22(13-29)6-2-3-7-22/h9-11,17,26,29H,1-8,12-13H2,(H,23,27)(H,25,30)/b15-9+
• InChIKey: OZSPRSIPNZKYML-OQLLNIDSSA-N
• XLogP: 2.69
• TPSA: 103.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
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-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158732423) is (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCC4(CO)CCCC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is OZSPRSIPNZKYML-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14-8-15(21(30)25-14)9-16-11-24-28-19(26-17-4-5-17)10-18(27-20(16)28)23-12-22(13-29)6-2-3-7-22/h9-11,17,26,29H,1-8,12-13H2,(H,23,27)(H,25,30)/b15-9+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 408.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158732423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).