(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione — IUPAC name, SMILES, InChIKey & properties

Name: (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158053960) has the molecular formula C64H54Cl2F2N20O7 and a molecular weight of 1324.17 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name	(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	158053960
Molecular Formula	C64H54Cl2F2N20O7
Molecular Weight	1324.17 g/mol
Exact Mass	1322.38
IUPAC Name	(3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILES	COc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4F)nc23)C(=O)N1
InChI	InChI=1S/C23H19FN8O2.C21H19ClN6O3.C20H16ClFN6O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34;1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30;21-13-2-1-3-14(18(13)22)25-15-8-16(24-12-4-5-12)28-19(26-15)11(9-23-28)6-10-7-17(29)27-20(10)30/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30)/b13-7+;11-6+;10-6+
InChIKey	FJUWCUFKGYUFCG-BKHXGLBJSA-N
XLogP	9.21
TPSA	328.31 Å²
H-Bond Donors	9
H-Bond Acceptors	24
Rotatable Bonds	17
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1324.17
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158053960) is (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4F)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is FJUWCUFKGYUFCG-BKHXGLBJSA-N. The full InChI is InChI=1S/C23H19FN8O2.C21H19ClN6O3.C20H16ClFN6O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34;1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30;21-13-2-1-3-14(18(13)22)25-15-8-16(24-12-4-5-12)28-19(26-15)11(9-23-28)6-10-7-17(29)27-20(10)30/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34);4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30);1-3,6,8-9,12,24H,4-5,7H2,(H,25,26)(H,27,29,30)/b13-7+;11-6+;10-6+.

What are the key properties of (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

Where does this data come from?

All data for (3E)-3-[[5-(3-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158053960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).