(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C84H72ClF4N25O8 — CID 159910729

About (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159910729) has the molecular formula C84H72ClF4N25O8 and a molecular weight of 1671.11 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 159910729
• Molecular Formula: C84H72ClF4N25O8
• Molecular Weight: 1671.11 g/mol
• Exact Mass: 1669.56
• IUPAC Name: (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.Cc1cc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F.Cc1ccc(F)c(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.N#Cc1ccc(F)c(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
• InChI: InChI=1S/C21H18ClFN6O2.C21H16FN7O2.2C21H19FN6O2/c1-10-4-16(14(22)7-15(10)23)26-17-8-18(25-13-2-3-13)29-20(27-17)12(9-24-29)5-11-6-19(30)28-21(11)31;22-15-4-1-11(9-23)5-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31;1-11-2-5-15(22)16(6-11)25-17-9-18(24-14-3-4-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30;1-11-6-15(4-5-16(11)22)24-17-9-18(25-14-2-3-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30/h4-5,7-9,13,25H,2-3,6H2,1H3,(H,26,27)(H,28,30,31);1,4-6,8,10,14,25H,2-3,7H2,(H,26,27)(H,28,30,31);2,5-7,9-10,14,24H,3-4,8H2,1H3,(H,25,26)(H,27,29,30);4-7,9-10,14,25H,2-3,8H2,1H3,(H,24,26)(H,27,29,30)/b11-5+;12-6+;2*12-7+
• InChIKey: NXDSCBVWWFCMCC-GNOOWIQZSA-N
• XLogP: 11.92
• TPSA: 425.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.11
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159910729) is (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.Cc1cc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F.Cc1ccc(F)c(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.N#Cc1ccc(F)c(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.

What is the InChIKey of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is NXDSCBVWWFCMCC-GNOOWIQZSA-N. The full InChI is InChI=1S/C21H18ClFN6O2.C21H16FN7O2.2C21H19FN6O2/c1-10-4-16(14(22)7-15(10)23)26-17-8-18(25-13-2-3-13)29-20(27-17)12(9-24-29)5-11-6-19(30)28-21(11)31;22-15-4-1-11(9-23)5-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31;1-11-2-5-15(22)16(6-11)25-17-9-18(24-14-3-4-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30;1-11-6-15(4-5-16(11)22)24-17-9-18(25-14-2-3-14)28-20(26-17)13(10-23-28)7-12-8-19(29)27-21(12)30/h4-5,7-9,13,25H,2-3,6H2,1H3,(H,26,27)(H,28,30,31);1,4-6,8,10,14,25H,2-3,7H2,(H,26,27)(H,28,30,31);2,5-7,9-10,14,24H,3-4,8H2,1H3,(H,25,26)(H,27,29,30);4-7,9-10,14,25H,2-3,8H2,1H3,(H,24,26)(H,27,29,30)/b11-5+;12-6+;2*12-7+.

What are the key properties of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1671.11 g/mol, XLogP of 11.92, 20 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159910729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).