(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C86H76F6N24O8 — CID 158462849

About (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158462849) has the molecular formula C86H76F6N24O8 and a molecular weight of 1687.70 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158462849
• Molecular Formula: C86H76F6N24O8
• Molecular Weight: 1687.70 g/mol
• Exact Mass: 1686.62
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCc5ccccc54)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cc(F)cc(F)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cccc(F)c4F)nc23)C(=O)N1
• InChI: InChI=1S/C23H22N6O2.3C21H18F2N6O2/c30-21-10-14(23(31)28-21)9-15-12-24-29-20(25-16-6-7-16)11-19(27-22(15)29)26-18-8-5-13-3-1-2-4-17(13)18;22-14-3-11(4-15(23)7-14)9-24-17-8-18(26-16-1-2-16)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31;22-14-2-1-11(16(23)7-14)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31;22-15-3-1-2-11(19(15)23)9-24-16-8-17(26-14-4-5-14)29-20(27-16)13(10-25-29)6-12-7-18(30)28-21(12)31/h1-4,9,11-12,16,18,25H,5-8,10H2,(H,26,27)(H,28,30,31);3-5,7-8,10,16,26H,1-2,6,9H2,(H,24,27)(H,28,30,31);1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31);1-3,6,8,10,14,26H,4-5,7,9H2,(H,24,27)(H,28,30,31)/b14-9+;2*12-5+;12-6+
• InChIKey: HFJXMORENQBZII-PHVXQJAKSA-N
• XLogP: 10.70
• TPSA: 401.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.70
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

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-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158462849) is (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCc5ccccc54)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cc(F)cc(F)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cccc(F)c4F)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is HFJXMORENQBZII-PHVXQJAKSA-N. The full InChI is InChI=1S/C23H22N6O2.3C21H18F2N6O2/c30-21-10-14(23(31)28-21)9-15-12-24-29-20(25-16-6-7-16)11-19(27-22(15)29)26-18-8-5-13-3-1-2-4-17(13)18;22-14-3-11(4-15(23)7-14)9-24-17-8-18(26-16-1-2-16)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31;22-14-2-1-11(16(23)7-14)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31;22-15-3-1-2-11(19(15)23)9-24-16-8-17(26-14-4-5-14)29-20(27-16)13(10-25-29)6-12-7-18(30)28-21(12)31/h1-4,9,11-12,16,18,25H,5-8,10H2,(H,26,27)(H,28,30,31);3-5,7-8,10,16,26H,1-2,6,9H2,(H,24,27)(H,28,30,31);1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31);1-3,6,8,10,14,26H,4-5,7,9H2,(H,24,27)(H,28,30,31)/b14-9+;2*12-5+;12-6+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1687.70 g/mol, XLogP of 10.70, 23 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158462849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).