tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C71H72Cl3F3N20O5 — CID 159936782

About tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159936782) has the molecular formula C71H72Cl3F3N20O5 and a molecular weight of 1448.84 g/mol. Its IUPAC name is tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 159936782
• Molecular Formula: C71H72Cl3F3N20O5
• Molecular Weight: 1448.84 g/mol
• Exact Mass: 1446.50
• IUPAC Name: tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CCNC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC(F)(F)F)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4CCN(C(=O)OC(C)(C)C)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
• InChI: InChI=1S/C29H34ClN7O3.C22H22ClN7O.C20H16ClF3N6O/c1-18-12-20(27(38)33-18)13-21-17-32-37-25(15-24(35-26(21)37)34-23-7-5-6-22(30)14-23)31-16-19-8-10-36(11-9-19)28(39)40-29(2,3)4;1-13-7-14(22(31)26-13)8-15-11-25-30-20(28-18-5-6-24-12-18)10-19(29-21(15)30)27-17-4-2-3-16(23)9-17;1-11-5-12(19(31)27-11)6-13-9-26-30-17(25-10-20(22,23)24)8-16(29-18(13)30)28-15-4-2-3-14(21)7-15/h5-7,13-15,17,19,31H,1,8-12,16H2,2-4H3,(H,33,38)(H,34,35);2-4,8-11,18,24,28H,1,5-7,12H2,(H,26,31)(H,27,29);2-4,6-9,25H,1,5,10H2,(H,27,31)(H,28,29)/b20-13+;14-8+;12-6+
• InChIKey: OAIUUDNZDCKQMD-KRMXXOSDSA-N
• XLogP: 13.44
• TPSA: 291.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.84
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159936782) is tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CCNC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC(F)(F)F)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4CCN(C(=O)OC(C)(C)C)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.

What is the InChIKey of tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is OAIUUDNZDCKQMD-KRMXXOSDSA-N. The full InChI is InChI=1S/C29H34ClN7O3.C22H22ClN7O.C20H16ClF3N6O/c1-18-12-20(27(38)33-18)13-21-17-32-37-25(15-24(35-26(21)37)34-23-7-5-6-22(30)14-23)31-16-19-8-10-36(11-9-19)28(39)40-29(2,3)4;1-13-7-14(22(31)26-13)8-15-11-25-30-20(28-18-5-6-24-12-18)10-19(29-21(15)30)27-17-4-2-3-16(23)9-17;1-11-5-12(19(31)27-11)6-13-9-26-30-17(25-10-20(22,23)24)8-16(29-18(13)30)28-15-4-2-3-14(21)7-15/h5-7,13-15,17,19,31H,1,8-12,16H2,2-4H3,(H,33,38)(H,34,35);2-4,8-11,18,24,28H,1,5-7,12H2,(H,26,31)(H,27,29);2-4,6-9,25H,1,5,10H2,(H,27,31)(H,28,29)/b20-13+;14-8+;12-6+.

What are the key properties of tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1448.84 g/mol, XLogP of 13.44, 16 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[5-(3-chloroanilino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-(pyrrolidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159936782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).