[(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C106H115Cl3FN29O11 — CID 158725507

About [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

[(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158725507) has the molecular formula C106H115Cl3FN29O11 and a molecular weight of 2096.63 g/mol. Its IUPAC name is [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158725507
• Molecular Formula: C106H115Cl3FN29O11
• Molecular Weight: 2096.63 g/mol
• Exact Mass: 2093.84
• IUPAC Name: [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4Cl)nc23)CC(=O)N1COC(=O)C(C)N.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCCN(C)C)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12
• InChI: InChI=1S/C27H30ClN7O3.C27H30FN7O3.C26H25ClN8O3.C26H30ClN7O2/c1-17-18(13-26(36)30-17)12-19-16-29-35-25(32-20-2-3-20)15-24(33-27(19)35)31-21-4-5-23(22(28)14-21)38-11-8-34-6-9-37-10-7-34;1-17-18(13-26(36)30-17)12-19-16-29-35-25(31-20-2-3-20)15-24(33-27(19)35)32-23-5-4-21(14-22(23)28)38-11-8-34-6-9-37-10-7-34;1-14(29)26(37)38-13-34-15(2)17(9-24(34)36)8-18-12-30-35-23(31-19-4-5-19)10-22(33-25(18)35)32-21-6-3-16(11-28)7-20(21)27;1-16-17(12-25(35)29-16)11-18-15-28-34-24(31-19-5-6-19)14-23(32-26(18)34)30-20-7-8-22(21(27)13-20)36-10-4-9-33(2)3/h4-5,12,14-16,20,32H,1-3,6-11,13H2,(H,30,36)(H,31,33);4-5,12,14-16,20,31H,1-3,6-11,13H2,(H,30,36)(H,32,33);3,6-8,10,12,14,19,31H,2,4-5,9,13,29H2,1H3,(H,32,33);7-8,11,13-15,19,31H,1,4-6,9-10,12H2,2-3H3,(H,29,35)(H,30,32)/b2*18-12+;17-8+;17-11+
• InChIKey: IKLIRQSIERUDAS-MZSHGRFMSA-N
• XLogP: 15.14
• TPSA: 456.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.63
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158725507) is [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4Cl)nc23)CC(=O)N1COC(=O)C(C)N.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCCN(C)C)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12.

What is the InChIKey of [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is IKLIRQSIERUDAS-MZSHGRFMSA-N. The full InChI is InChI=1S/C27H30ClN7O3.C27H30FN7O3.C26H25ClN8O3.C26H30ClN7O2/c1-17-18(13-26(36)30-17)12-19-16-29-35-25(32-20-2-3-20)15-24(33-27(19)35)31-21-4-5-23(22(28)14-21)38-11-8-34-6-9-37-10-7-34;1-17-18(13-26(36)30-17)12-19-16-29-35-25(31-20-2-3-20)15-24(33-27(19)35)32-23-5-4-21(14-22(23)28)38-11-8-34-6-9-37-10-7-34;1-14(29)26(37)38-13-34-15(2)17(9-24(34)36)8-18-12-30-35-23(31-19-4-5-19)10-22(33-25(18)35)32-21-6-3-16(11-28)7-20(21)27;1-16-17(12-25(35)29-16)11-18-15-28-34-24(31-19-5-6-19)14-23(32-26(18)34)30-20-7-8-22(21(27)13-20)36-10-4-9-33(2)3/h4-5,12,14-16,20,32H,1-3,6-11,13H2,(H,30,36)(H,31,33);4-5,12,14-16,20,31H,1-3,6-11,13H2,(H,30,36)(H,32,33);3,6-8,10,12,14,19,31H,2,4-5,9,13,29H2,1H3,(H,32,33);7-8,11,13-15,19,31H,1,4-6,9-10,12H2,2-3H3,(H,29,35)(H,30,32)/b2*18-12+;17-8+;17-11+.

What are the key properties of [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

[(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2096.63 g/mol, XLogP of 15.14, 36 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-3-[[5-(2-chloro-4-cyanoanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate;(4E)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158725507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).