(3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C122H124N28O11S — CID 160728417

About (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 160728417) has the molecular formula C122H124N28O11S and a molecular weight of 2190.59 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 160728417
• Molecular Formula: C122H124N28O11S
• Molecular Weight: 2190.59 g/mol
• Exact Mass: 2188.97
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C#N)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCCN(C)C)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=CCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=C)NC4=O)c3n2)c1
• InChI: InChI=1S/C27H30N6O3.C26H30N6O2.C24H23N5O2.C23H23N5O3S.C22H18N6O/c1-18-13-20(27(34)29-18)14-21-17-28-33-25(30-22-5-6-22)16-24(31-26(21)33)19-3-2-4-23(15-19)36-12-9-32-7-10-35-11-8-32;1-17-12-19(26(33)28-17)13-20-16-27-32-24(29-21-8-9-21)15-23(30-25(20)32)18-6-4-7-22(14-18)34-11-5-10-31(2)3;1-3-9-31-20-6-4-5-16(12-20)21-13-22(27-19-7-8-19)29-23(28-21)18(14-25-29)11-17-10-15(2)26-24(17)30;1-3-32(30,31)19-6-4-5-15(11-19)20-12-21(26-18-7-8-18)28-22(27-20)17(13-24-28)10-16-9-14(2)25-23(16)29;1-13-7-16(22(29)25-13)9-17-12-24-28-20(26-18-5-6-18)10-19(27-21(17)28)15-4-2-3-14(8-15)11-23/h2-4,14-17,22,30H,1,5-13H2,(H,29,34);4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);3-6,11-14,19,27H,1-2,7-10H2,(H,26,30);4-6,10-13,18,26H,2-3,7-9H2,1H3,(H,25,29);2-4,8-10,12,18,26H,1,5-7H2,(H,25,29)/b20-14+;19-13+;17-11+;16-10+;16-9+
• InChIKey: RTZWTJWRPJKYNH-YZXGRDTKSA-N
• XLogP: 17.21
• TPSA: 457.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2190.59
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 160728417) is (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C#N)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCCN(C)C)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OCCN5CCOCC5)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=CCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=C)NC4=O)c3n2)c1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is RTZWTJWRPJKYNH-YZXGRDTKSA-N. The full InChI is InChI=1S/C27H30N6O3.C26H30N6O2.C24H23N5O2.C23H23N5O3S.C22H18N6O/c1-18-13-20(27(34)29-18)14-21-17-28-33-25(30-22-5-6-22)16-24(31-26(21)33)19-3-2-4-23(15-19)36-12-9-32-7-10-35-11-8-32;1-17-12-19(26(33)28-17)13-20-16-27-32-24(29-21-8-9-21)15-23(30-25(20)32)18-6-4-7-22(14-18)34-11-5-10-31(2)3;1-3-9-31-20-6-4-5-16(12-20)21-13-22(27-19-7-8-19)29-23(28-21)18(14-25-29)11-17-10-15(2)26-24(17)30;1-3-32(30,31)19-6-4-5-15(11-19)20-12-21(26-18-7-8-18)28-22(27-20)17(13-24-28)10-16-9-14(2)25-23(16)29;1-13-7-16(22(29)25-13)9-17-12-24-28-20(26-18-5-6-18)10-19(27-21(17)28)15-4-2-3-14(8-15)11-23/h2-4,14-17,22,30H,1,5-13H2,(H,29,34);4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);3-6,11-14,19,27H,1-2,7-10H2,(H,26,30);4-6,10-13,18,26H,2-3,7-9H2,1H3,(H,25,29);2-4,8-10,12,18,26H,1,5-7H2,(H,25,29)/b20-14+;19-13+;17-11+;16-10+;16-9+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2190.59 g/mol, XLogP of 17.21, 34 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-ethylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile;(3E)-3-[[7-(cyclopropylamino)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-prop-2-enoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 160728417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).