(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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C116H115N27O12S3 — CID 162131981

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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 162131981) has the molecular formula C116H115N27O12S3 and a molecular weight of 2175.57 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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 162131981
• Molecular Formula: C116H115N27O12S3
• Molecular Weight: 2175.57 g/mol
• Exact Mass: 2173.84
• 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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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(CS(C)(=O)=O)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(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(C)(=O)=O)c4)nc23)C(=O)N1
• InChI: InChI=1S/C26H30N6O2.2C23H23N5O3S.C22H18N6O.C22H21N5O3S/c1-17-12-19(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;1-14-8-17(23(29)25-14)10-18-12-24-28-21(26-19-6-7-19)11-20(27-22(18)28)16-5-3-4-15(9-16)13-32(2,30)31;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;1-13-8-15(22(28)24-13)9-16-12-23-27-20(25-17-6-7-17)11-19(26-21(16)27)14-4-3-5-18(10-14)31(2,29)30/h4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);3-5,9-12,19,26H,1,6-8,13H2,2H3,(H,25,29);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);3-5,9-12,17,25H,1,6-8H2,2H3,(H,24,28)/b19-13+;17-10+;16-10+;16-9+;15-9+
• InChIKey: ZITXTXLBHGLASB-GPMRVGONSA-N
• XLogP: 15.88
• TPSA: 495.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2175.57
LogP ≤ 5	15.88
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': '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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 162131981) 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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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(CS(C)(=O)=O)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(S(=O)(=O)CC)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(S(C)(=O)=O)c4)nc23)C(=O)N1.

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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is ZITXTXLBHGLASB-GPMRVGONSA-N. The full InChI is InChI=1S/C26H30N6O2.2C23H23N5O3S.C22H18N6O.C22H21N5O3S/c1-17-12-19(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;1-14-8-17(23(29)25-14)10-18-12-24-28-21(26-19-6-7-19)11-20(27-22(18)28)16-5-3-4-15(9-16)13-32(2,30)31;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;1-13-8-15(22(28)24-13)9-16-12-23-27-20(25-17-6-7-17)11-19(26-21(16)27)14-4-3-5-18(10-14)31(2,29)30/h4,6-7,13-16,21,29H,1,5,8-12H2,2-3H3,(H,28,33);3-5,9-12,19,26H,1,6-8,13H2,2H3,(H,25,29);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);3-5,9-12,17,25H,1,6-8H2,2H3,(H,24,28)/b19-13+;17-10+;16-10+;16-9+;15-9+.

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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2175.57 g/mol, XLogP of 15.88, 30 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-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 162131981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).