[(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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

C103H104Cl3F2N29O11 — CID 158827212

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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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 158827212) has the molecular formula C103H104Cl3F2N29O11 and a molecular weight of 2068.51 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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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: 158827212
• Molecular Formula: C103H104Cl3F2N29O11
• Molecular Weight: 2068.51 g/mol
• Exact Mass: 2065.75
• 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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(N)C(C)C.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4Cl)nc23)CC(=O)N1CO.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(OCCN4CCOCC4)cc3F)nc12
• InChI: InChI=1S/C27H29ClFN7O3.C27H30FN7O3.C26H25ClN8O3.C23H20ClN7O2/c1-14(2)25(30)27(38)39-13-35-15(3)16(9-24(35)37)8-17-12-31-36-23(32-19-5-6-19)11-22(34-26(17)36)33-21-10-18(28)4-7-20(21)29;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;1-13-15(8-22(33)30(13)12-32)7-16-11-26-31-21(27-17-3-4-17)9-20(29-23(16)31)28-19-5-2-14(10-25)6-18(19)24/h4,7-8,10-12,14,19,25,32H,3,5-6,9,13,30H2,1-2H3,(H,33,34);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);2,5-7,9,11,17,27,32H,1,3-4,8,12H2,(H,28,29)/b16-8+;18-12+;17-8+;15-7+
• InChIKey: IWPILLLAMLJEHI-TVANEMLHSA-N
• XLogP: 14.97
• TPSA: 501.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.51
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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 158827212) 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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(N)C(C)C.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4Cl)nc23)CC(=O)N1CO.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(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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 IWPILLLAMLJEHI-TVANEMLHSA-N. The full InChI is InChI=1S/C27H29ClFN7O3.C27H30FN7O3.C26H25ClN8O3.C23H20ClN7O2/c1-14(2)25(30)27(38)39-13-35-15(3)16(9-24(35)37)8-17-12-31-36-23(32-19-5-6-19)11-22(34-26(17)36)33-21-10-18(28)4-7-20(21)29;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;1-13-15(8-22(33)30(13)12-32)7-16-11-26-31-21(27-17-3-4-17)9-20(29-23(16)31)28-19-5-2-14(10-25)6-18(19)24/h4,7-8,10-12,14,19,25,32H,3,5-6,9,13,30H2,1-2H3,(H,33,34);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);2,5-7,9,11,17,27,32H,1,3-4,8,12H2,(H,28,29)/b16-8+;18-12+;17-8+;15-7+.

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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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 2068.51 g/mol, XLogP of 14.97, 32 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;3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;(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 158827212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).