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

C67H61Cl2FN20O7 — CID 161324781

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

(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 161324781) has the molecular formula C67H61Cl2FN20O7 and a molecular weight of 1348.26 g/mol. Its IUPAC name is (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 161324781
• Molecular Formula: C67H61Cl2FN20O7
• Molecular Weight: 1348.26 g/mol
• Exact Mass: 1346.44
• IUPAC Name: (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: COc1ccc(Cl)c(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1
• InChI: InChI=1S/C24H22N8O2.C22H21ClN6O3.C21H18ClFN6O2/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(25-13-15-2-3-15)12-20(29-23(17)32)28-18-4-6-19(7-5-18)31-9-1-8-26-31;1-32-15-4-5-16(23)17(8-15)26-18-9-19(24-10-12-2-3-12)29-21(27-18)14(11-25-29)6-13-7-20(30)28-22(13)31;22-14-3-4-15(23)16(7-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31/h1,4-10,12,14-15,25H,2-3,11,13H2,(H,28,29)(H,30,33,34);4-6,8-9,11-12,24H,2-3,7,10H2,1H3,(H,26,27)(H,28,30,31);3-5,7-8,10-11,24H,1-2,6,9H2,(H,26,27)(H,28,30,31)/b16-10+;13-6+;12-5+
• InChIKey: VKPWTXLZIJNXOY-GBUIQGBCSA-N
• XLogP: 9.81
• TPSA: 328.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1348.26
LogP ≤ 5	9.81
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'}

Frequently Asked Questions

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

The IUPAC name of (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 161324781) is (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(Cl)c(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.

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

The InChIKey is VKPWTXLZIJNXOY-GBUIQGBCSA-N. The full InChI is InChI=1S/C24H22N8O2.C22H21ClN6O3.C21H18ClFN6O2/c33-22-11-16(24(34)30-22)10-17-14-27-32-21(25-13-15-2-3-15)12-20(29-23(17)32)28-18-4-6-19(7-5-18)31-9-1-8-26-31;1-32-15-4-5-16(23)17(8-15)26-18-9-19(24-10-12-2-3-12)29-21(27-18)14(11-25-29)6-13-7-20(30)28-22(13)31;22-14-3-4-15(23)16(7-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31/h1,4-10,12,14-15,25H,2-3,11,13H2,(H,28,29)(H,30,33,34);4-6,8-9,11-12,24H,2-3,7,10H2,1H3,(H,26,27)(H,28,30,31);3-5,7-8,10-11,24H,1-2,6,9H2,(H,26,27)(H,28,30,31)/b16-10+;13-6+;12-5+.

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

(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1348.26 g/mol, XLogP of 9.81, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(2-chloro-5-methoxyanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 161324781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).