(3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C26H24N8O2 — CID 51037330

About (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 51037330) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 51037330
• Molecular Formula: C26H24N8O2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.20
• IUPAC Name: (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C/c2cnn3ccc(Nc4cc(NCc5cccnc5)cc(NC5CC5)c4)nc23)C(=O)N1
• InChI: InChI=1S/C26H24N8O2/c35-24-9-17(26(36)33-24)8-18-15-29-34-7-5-23(32-25(18)34)31-22-11-20(10-21(12-22)30-19-3-4-19)28-14-16-2-1-6-27-13-16/h1-2,5-8,10-13,15,19,28,30H,3-4,9,14H2,(H,31,32)(H,33,35,36)/b17-8-
• InChIKey: ABROAWKWEJAATB-IUXPMGMMSA-N
• XLogP: 3.48
• TPSA: 125.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 51037330) is (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C/c2cnn3ccc(Nc4cc(NCc5cccnc5)cc(NC5CC5)c4)nc23)C(=O)N1.

What is the InChIKey of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is ABROAWKWEJAATB-IUXPMGMMSA-N. The full InChI is InChI=1S/C26H24N8O2/c35-24-9-17(26(36)33-24)8-18-15-29-34-7-5-23(32-25(18)34)31-22-11-20(10-21(12-22)30-19-3-4-19)28-14-16-2-1-6-27-13-16/h1-2,5-8,10-13,15,19,28,30H,3-4,9,14H2,(H,31,32)(H,33,35,36)/b17-8-.

What are the key properties of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 480.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 51037330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).