3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one

C26H30ClN7O3 — CID 123804737

About 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one

3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one (PubChem CID 123804737) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one
• PubChem CID: 123804737
• Molecular Formula: C26H30ClN7O3
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one
• SMILES: O=C1NC(O)CC1=Cc1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCCC4)c(Cl)c3)nc12
• InChI: InChI=1S/C26H30ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11,13-15,18,24,30,35H,1-4,7-10,12H2,(H,29,31)(H,32,36)
• InChIKey: RKZAHNWMPITUBK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 116.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one?

The IUPAC name of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one (CID 123804737) is 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one.

What is the SMILES notation for 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one?

The canonical SMILES for 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one is O=C1NC(O)CC1=Cc1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCCC4)c(Cl)c3)nc12.

What is the InChIKey of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one?

The InChIKey is RKZAHNWMPITUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11,13-15,18,24,30,35H,1-4,7-10,12H2,(H,29,31)(H,32,36).

What are the key properties of 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one?

3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one has a molecular weight of 524.03 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-hydroxypyrrolidin-2-one is sourced from PubChem (CID 123804737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).