(4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C29H27FN6O — CID 158980540

About (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158980540) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158980540
• Molecular Formula: C29H27FN6O
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.22
• IUPAC Name: (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(F)cc3-c3ccccc3C)nc12
• InChI: InChI=1S/C29H27FN6O/c1-17-5-3-4-6-24(17)25-13-22(30)8-7-19(25)15-31-26-14-27(34-23-9-10-23)36-29(35-26)21(16-32-36)11-20-12-28(37)33-18(20)2/h3-8,11,13-14,16,23,34H,2,9-10,12,15H2,1H3,(H,31,35)(H,33,37)/b20-11+
• InChIKey: JDHARXBSIASLKB-RGVLZGJSSA-N
• XLogP: 5.45
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158980540) is (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(F)cc3-c3ccccc3C)nc12.

What is the InChIKey of (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is JDHARXBSIASLKB-RGVLZGJSSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-17-5-3-4-6-24(17)25-13-22(30)8-7-19(25)15-31-26-14-27(34-23-9-10-23)36-29(35-26)21(16-32-36)11-20-12-28(37)33-18(20)2/h3-8,11,13-14,16,23,34H,2,9-10,12,15H2,1H3,(H,31,35)(H,33,37)/b20-11+.

What are the key properties of (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 494.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[7-(cyclopropylamino)-5-[[4-fluoro-2-(2-methylphenyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158980540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).