3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C109H100ClF4N31O6 — CID 159445246

About 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159445246) has the molecular formula C109H100ClF4N31O6 and a molecular weight of 2051.65 g/mol. Its IUPAC name is 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 159445246
• Molecular Formula: C109H100ClF4N31O6
• Molecular Weight: 2051.65 g/mol
• Exact Mass: 2049.81
• IUPAC Name: 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)c(OC)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)cc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccccc3F)nc12
• InChI: InChI=1S/C22H18ClN7O.C22H21FN6O2.2C22H21FN6O.C21H19FN6O/c1-12-14(8-21(31)26-12)7-15-11-25-30-20(27-16-3-4-16)9-19(29-22(15)30)28-18-5-2-13(10-24)6-17(18)23;1-12-13(8-21(30)25-12)7-14-11-24-29-20(27-15-3-4-15)10-19(28-22(14)29)26-16-5-6-17(23)18(9-16)31-2;1-12-7-16(23)3-6-18(12)27-19-10-20(26-17-4-5-17)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2;1-12-3-4-16(23)9-18(12)27-19-10-20(26-17-5-6-17)29-22(28-19)15(11-24-29)7-14-8-21(30)25-13(14)2;1-12-13(9-20(29)24-12)8-14-11-23-28-19(25-15-6-7-15)10-18(27-21(14)28)26-17-5-3-2-4-16(17)22/h2,5-7,9,11,16,27H,1,3-4,8H2,(H,26,31)(H,28,29);5-7,9-11,15,27H,1,3-4,8H2,2H3,(H,25,30)(H,26,28);3,6-8,10-11,17,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28);3-4,7,9-11,17,26H,2,5-6,8H2,1H3,(H,25,30)(H,27,28);2-5,8,10-11,15,25H,1,6-7,9H2,(H,24,29)(H,26,27)/b14-7+;13-7+;14-8+;14-7+;13-8+
• InChIKey: LSRJBQIVEZDVAK-KIXXETKMSA-N
• XLogP: 19.03
• TPSA: 449.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.65
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159445246) is 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C#N)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)c(OC)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)cc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccccc3F)nc12.

What is the InChIKey of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is LSRJBQIVEZDVAK-KIXXETKMSA-N. The full InChI is InChI=1S/C22H18ClN7O.C22H21FN6O2.2C22H21FN6O.C21H19FN6O/c1-12-14(8-21(31)26-12)7-15-11-25-30-20(27-16-3-4-16)9-19(29-22(15)30)28-18-5-2-13(10-24)6-17(18)23;1-12-13(8-21(30)25-12)7-14-11-24-29-20(27-15-3-4-15)10-19(28-22(14)29)26-16-5-6-17(23)18(9-16)31-2;1-12-7-16(23)3-6-18(12)27-19-10-20(26-17-4-5-17)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2;1-12-3-4-16(23)9-18(12)27-19-10-20(26-17-5-6-17)29-22(28-19)15(11-24-29)7-14-8-21(30)25-13(14)2;1-12-13(9-20(29)24-12)8-14-11-23-28-19(25-15-6-7-15)10-18(27-21(14)28)26-17-5-3-2-4-16(17)22/h2,5-7,9,11,16,27H,1,3-4,8H2,(H,26,31)(H,28,29);5-7,9-11,15,27H,1,3-4,8H2,2H3,(H,25,30)(H,26,28);3,6-8,10-11,17,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28);3-4,7,9-11,17,26H,2,5-6,8H2,1H3,(H,25,30)(H,27,28);2-5,8,10-11,15,25H,1,6-7,9H2,(H,24,29)(H,26,27)/b14-7+;13-7+;14-8+;14-7+;13-8+.

What are the key properties of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2051.65 g/mol, XLogP of 19.03, 26 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159445246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).