(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H23ClN6O3 — CID 58314443

About (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314443) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314443
• Molecular Formula: C22H23ClN6O3
• Molecular Weight: 454.92 g/mol
• Exact Mass: 454.15
• IUPAC Name: (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)(CO)CNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
• InChI: InChI=1S/C22H23ClN6O3/c1-22(2,12-30)11-24-18-9-17(26-16-5-3-4-15(23)8-16)27-20-14(10-25-29(18)20)6-13-7-19(31)28-21(13)32/h3-6,8-10,24,30H,7,11-12H2,1-2H3,(H,26,27)(H,28,31,32)/b13-6+
• InChIKey: YNKUGWMCMKAXKG-AWNIVKPZSA-N
• XLogP: 2.99
• TPSA: 120.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.92
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314443) is (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(CO)CNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12.

What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is YNKUGWMCMKAXKG-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-22(2,12-30)11-24-18-9-17(26-16-5-3-4-15(23)8-16)27-20-14(10-25-29(18)20)6-13-7-19(31)28-21(13)32/h3-6,8-10,24,30H,7,11-12H2,1-2H3,(H,26,27)(H,28,31,32)/b13-6+.

What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 454.92 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).