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

C23H23FN6O — CID 157053881

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

(4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157053881) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157053881
• Molecular Formula: C23H23FN6O
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.19
• IUPAC Name: (4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(C)c(F)c3)nc12
• InChI: InChI=1S/C23H23FN6O/c1-13-3-4-15(7-19(13)24)11-25-20-10-21(28-18-5-6-18)30-23(29-20)17(12-26-30)8-16-9-22(31)27-14(16)2/h3-4,7-8,10,12,18,28H,2,5-6,9,11H2,1H3,(H,25,29)(H,27,31)/b16-8+
• InChIKey: IGRWQDYCJSVURE-LZYBPNLTSA-N
• XLogP: 3.78
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157053881) is (4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

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

The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(C)c(F)c3)nc12.

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

The InChIKey is IGRWQDYCJSVURE-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-13-3-4-15(7-19(13)24)11-25-20-10-21(28-18-5-6-18)30-23(29-20)17(12-26-30)8-16-9-22(31)27-14(16)2/h3-4,7-8,10,12,18,28H,2,5-6,9,11H2,1H3,(H,25,29)(H,27,31)/b16-8+.

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

(4E)-4-[[7-(cyclopropylamino)-5-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 418.48 g/mol, XLogP of 3.78, 6 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-[(3-fluoro-4-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157053881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).