(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C28H38N6O3 — CID 58314340

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314340) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314340
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)C(C)CC(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
• InChI: InChI=1S/C28H38N6O3/c1-16(2)17(3)10-23(35)11-18-4-6-21(7-5-18)30-24-14-25(31-22-8-9-22)34-27(32-24)20(15-29-34)12-19-13-26(36)33-28(19)37/h12,14-18,21-22,31H,4-11,13H2,1-3H3,(H,30,32)(H,33,36,37)/b19-12+
• InChIKey: OZTIQOLWOATINZ-XDHOZWIPSA-N
• XLogP: 4.35
• TPSA: 117.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314340) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)C(C)CC(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is OZTIQOLWOATINZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-16(2)17(3)10-23(35)11-18-4-6-21(7-5-18)30-24-14-25(31-22-8-9-22)34-27(32-24)20(15-29-34)12-19-13-26(36)33-28(19)37/h12,14-18,21-22,31H,4-11,13H2,1-3H3,(H,30,32)(H,33,36,37)/b19-12+.

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

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 506.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).