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

C22H21ClN6O2 — CID 58315146

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

(3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315146) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315146
• Molecular Formula: C22H21ClN6O2
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.14
• IUPAC Name: (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1c(Cl)cccc1CNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
• InChI: InChI=1S/C22H21ClN6O2/c1-12-13(3-2-4-17(12)23)10-24-18-9-19(26-16-5-6-16)29-21(27-18)15(11-25-29)7-14-8-20(30)28-22(14)31/h2-4,7,9,11,16,26H,5-6,8,10H2,1H3,(H,24,27)(H,28,30,31)/b14-7+
• InChIKey: WYXNTLCPWZBJHA-VGOFMYFVSA-N
• XLogP: 3.31
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315146) is (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1c(Cl)cccc1CNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.

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

The InChIKey is WYXNTLCPWZBJHA-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-12-13(3-2-4-17(12)23)10-24-18-9-19(26-16-5-6-16)29-21(27-18)15(11-25-29)7-14-8-20(30)28-22(14)31/h2-4,7,9,11,16,26H,5-6,8,10H2,1H3,(H,24,27)(H,28,30,31)/b14-7+.

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

(3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 436.90 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).