(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C108H99Cl2F4N29O11 — CID 159366017

About (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159366017) has the molecular formula C108H99Cl2F4N29O11 and a molecular weight of 2126.07 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-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-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 159366017
• Molecular Formula: C108H99Cl2F4N29O11
• Molecular Weight: 2126.07 g/mol
• Exact Mass: 2123.74
• IUPAC Name: (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.Cc1ccc(Cl)cc1Nc1cc(NCC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.Cc1ccc(F)c(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(CO)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cccc(F)c4F)nc23)C(=O)N1
• InChI: InChI=1S/C22H20ClFN6O2.C22H21ClN6O2.C22H21FN6O2.C21H18F2N6O2.C21H19N5O3/c1-11-4-17(15(23)7-16(11)24)27-18-8-19(25-9-12-2-3-12)30-21(28-18)14(10-26-30)5-13-6-20(31)29-22(13)32;1-12-2-5-16(23)8-17(12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)6-14-7-20(30)28-22(14)31;1-12-2-5-16(23)17(6-12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)7-14-8-20(30)28-22(14)31;22-14-2-1-3-15(19(14)23)26-16-8-17(24-9-11-4-5-11)29-20(27-16)13(10-25-29)6-12-7-18(30)28-21(12)31;27-11-12-2-1-3-13(6-12)17-9-18(23-16-4-5-16)26-20(24-17)15(10-22-26)7-14-8-19(28)25-21(14)29/h4-5,7-8,10,12,25H,2-3,6,9H2,1H3,(H,27,28)(H,29,31,32);2,5-6,8-9,11,13,24H,3-4,7,10H2,1H3,(H,26,27)(H,28,30,31);2,5-7,9,11,13,24H,3-4,8,10H2,1H3,(H,26,27)(H,28,30,31);1-3,6,8,10-11,24H,4-5,7,9H2,(H,26,27)(H,28,30,31);1-3,6-7,9-10,16,23,27H,4-5,8,11H2,(H,25,28,29)/b13-5+;14-6+;14-7+;12-6+;14-7+
• InChIKey: LJDHRDHTWJCOSH-IFHVRPLGSA-N
• XLogP: 15.58
• TPSA: 510.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.07
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

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-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-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-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159366017) is (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-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-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-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-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.Cc1ccc(Cl)cc1Nc1cc(NCC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.Cc1ccc(F)c(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(CO)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cccc(F)c4F)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is LJDHRDHTWJCOSH-IFHVRPLGSA-N. The full InChI is InChI=1S/C22H20ClFN6O2.C22H21ClN6O2.C22H21FN6O2.C21H18F2N6O2.C21H19N5O3/c1-11-4-17(15(23)7-16(11)24)27-18-8-19(25-9-12-2-3-12)30-21(28-18)14(10-26-30)5-13-6-20(31)29-22(13)32;1-12-2-5-16(23)8-17(12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)6-14-7-20(30)28-22(14)31;1-12-2-5-16(23)17(6-12)26-18-9-19(24-10-13-3-4-13)29-21(27-18)15(11-25-29)7-14-8-20(30)28-22(14)31;22-14-2-1-3-15(19(14)23)26-16-8-17(24-9-11-4-5-11)29-20(27-16)13(10-25-29)6-12-7-18(30)28-21(12)31;27-11-12-2-1-3-13(6-12)17-9-18(23-16-4-5-16)26-20(24-17)15(10-22-26)7-14-8-19(28)25-21(14)29/h4-5,7-8,10,12,25H,2-3,6,9H2,1H3,(H,27,28)(H,29,31,32);2,5-6,8-9,11,13,24H,3-4,7,10H2,1H3,(H,26,27)(H,28,30,31);2,5-7,9,11,13,24H,3-4,8,10H2,1H3,(H,26,27)(H,28,30,31);1-3,6,8,10-11,24H,4-5,7,9H2,(H,26,27)(H,28,30,31);1-3,6-7,9-10,16,23,27H,4-5,8,11H2,(H,25,28,29)/b13-5+;14-6+;14-7+;12-6+;14-7+.

What are the key properties of (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 2126.07 g/mol, XLogP of 15.58, 29 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159366017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).