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

C22H21FN6O — CID 158283468

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

(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one (PubChem CID 158283468) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one
• PubChem CID: 158283468
• Molecular Formula: C22H21FN6O
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.18
• IUPAC Name: (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one
• SMILES: C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccccc4F)nc23)CC(=O)N1C
• InChI: InChI=1S/C22H21FN6O/c1-13-14(10-21(30)28(13)2)9-15-12-24-29-20(25-16-7-8-16)11-19(27-22(15)29)26-18-6-4-3-5-17(18)23/h3-6,9,11-12,16,25H,1,7-8,10H2,2H3,(H,26,27)/b14-9+
• InChIKey: IQTYQVXHFVFNJY-NTEUORMPSA-N
• XLogP: 3.95
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one (CID 158283468) is (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one.

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

The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one is C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccccc4F)nc23)CC(=O)N1C.

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

The InChIKey is IQTYQVXHFVFNJY-NTEUORMPSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-14(10-21(30)28(13)2)9-15-12-24-29-20(25-16-7-8-16)11-19(27-22(15)29)26-18-6-4-3-5-17(18)23/h3-6,9,11-12,16,25H,1,7-8,10H2,2H3,(H,26,27)/b14-9+.

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

(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one has a molecular weight of 404.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methyl-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158283468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).