(3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C92H94Cl4N24O8 — CID 158056375

About (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158056375) has the molecular formula C92H94Cl4N24O8 and a molecular weight of 1805.74 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158056375
• Molecular Formula: C92H94Cl4N24O8
• Molecular Weight: 1805.74 g/mol
• Exact Mass: 1802.64
• IUPAC Name: (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NCC(C)(C)CO)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4(CO)CCCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C[C@@H](Nc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.C[C@H](Nc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1
• InChI: InChI=1S/C25H27ClN6O2.C23H25ClN6O2.2C22H21ClN6O2/c1-16-9-17(24(34)29-16)10-18-13-28-32-22(27-14-25(15-33)7-2-3-8-25)12-21(31-23(18)32)30-20-6-4-5-19(26)11-20;1-14-7-15(22(32)27-14)8-16-11-26-30-20(25-12-23(2,3)13-31)10-19(29-21(16)30)28-18-6-4-5-17(24)9-18;2*1-12(13-5-6-13)25-19-10-18(26-17-4-2-3-16(23)9-17)27-21-15(11-24-29(19)21)7-14-8-20(30)28-22(14)31/h4-6,10-13,27,33H,1-3,7-9,14-15H2,(H,29,34)(H,30,31);4-6,8-11,25,31H,1,7,12-13H2,2-3H3,(H,27,32)(H,28,29);2*2-4,7,9-13,25H,5-6,8H2,1H3,(H,26,27)(H,28,30,31)/b17-10+;15-8+;2*14-7+/t;;2*12-/m..10/s1
• InChIKey: FKCITYLPWBTQQW-FPSGCKQUSA-N
• XLogP: 16.01
• TPSA: 408.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.74
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

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-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158056375) is (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCC(C)(C)CO)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NCC4(CO)CCCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C[C@@H](Nc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.C[C@H](Nc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.

What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is FKCITYLPWBTQQW-FPSGCKQUSA-N. The full InChI is InChI=1S/C25H27ClN6O2.C23H25ClN6O2.2C22H21ClN6O2/c1-16-9-17(24(34)29-16)10-18-13-28-32-22(27-14-25(15-33)7-2-3-8-25)12-21(31-23(18)32)30-20-6-4-5-19(26)11-20;1-14-7-15(22(32)27-14)8-16-11-26-30-20(25-12-23(2,3)13-31)10-19(29-21(16)30)28-18-6-4-5-17(24)9-18;2*1-12(13-5-6-13)25-19-10-18(26-17-4-2-3-16(23)9-17)27-21-15(11-24-29(19)21)7-14-8-20(30)28-22(14)31/h4-6,10-13,27,33H,1-3,7-9,14-15H2,(H,29,34)(H,30,31);4-6,8-11,25,31H,1,7,12-13H2,2-3H3,(H,27,32)(H,28,29);2*2-4,7,9-13,25H,5-6,8H2,1H3,(H,26,27)(H,28,30,31)/b17-10+;15-8+;2*14-7+/t;;2*12-/m..10/s1.

What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1805.74 g/mol, XLogP of 16.01, 26 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(3-chloroanilino)-7-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158056375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).