(3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H26N8O3 — CID 58313863

About (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313863) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313863
• Molecular Formula: C24H26N8O3
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.21
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccnc(N5CCOCC5)c4)nc23)C(=O)N1
• InChI: InChI=1S/C24H26N8O3/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(28-18-1-2-18)12-19(29-23(17)32)26-13-15-3-4-25-20(9-15)31-5-7-35-8-6-31/h3-4,9-10,12,14,18,28H,1-2,5-8,11,13H2,(H,26,29)(H,30,33,34)/b16-10+
• InChIKey: JIYZZDZGAATKSA-MHWRWJLKSA-N
• XLogP: 1.58
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58313863) is (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccnc(N5CCOCC5)c4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is JIYZZDZGAATKSA-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H26N8O3/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(28-18-1-2-18)12-19(29-23(17)32)26-13-15-3-4-25-20(9-15)31-5-7-35-8-6-31/h3-4,9-10,12,14,18,28H,1-2,5-8,11,13H2,(H,26,29)(H,30,33,34)/b16-10+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 474.53 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[(2-morpholin-4-yl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).