(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C116H118ClF2N33O8 — CID 158827814

About (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158827814) has the molecular formula C116H118ClF2N33O8 and a molecular weight of 2175.89 g/mol. Its IUPAC name is (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158827814
• Molecular Formula: C116H118ClF2N33O8
• Molecular Weight: 2175.89 g/mol
• Exact Mass: 2173.95
• IUPAC Name: (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(C(=O)C4CC4C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCCCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(F)c3OC)nc12
• InChI: InChI=1S/C26H29N7O.C24H26N8O2.C22H21ClN6O2.C22H21FN6O2.C22H21FN6O/c1-17-18(14-25(34)28-17)13-19-16-27-33-24(30-21-5-6-21)15-23(31-26(19)33)29-20-7-9-22(10-8-20)32-11-3-2-4-12-32;1-14-15(10-22(33)27-14)8-17-13-26-32-21(28-18-2-3-18)11-20(29-23(17)32)30-4-6-31(7-5-30)24(34)19-9-16(19)12-25;2*1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(28-22(14)29)27-17-5-3-4-16(23)21(17)31-2;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2/h7-10,13,15-16,21,30H,1-6,11-12,14H2,(H,28,34)(H,29,31);8,11,13,16,18-19,28H,1-7,9-10H2,(H,27,33);2*3-5,8,10-11,15,26H,1,6-7,9H2,2H3,(H,25,30)(H,27,28);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28)/b18-13+;15-8+;2*13-8+;14-8+
• InChIKey: IWQWVMWLSICTIQ-BIYBFRCJSA-N
• XLogP: 17.63
• TPSA: 473.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2175.89
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158827814) is (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

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

The canonical SMILES for (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(C(=O)C4CC4C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCCCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(F)c3OC)nc12.

What is the InChIKey of (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is IWQWVMWLSICTIQ-BIYBFRCJSA-N. The full InChI is InChI=1S/C26H29N7O.C24H26N8O2.C22H21ClN6O2.C22H21FN6O2.C22H21FN6O/c1-17-18(14-25(34)28-17)13-19-16-27-33-24(30-21-5-6-21)15-23(31-26(19)33)29-20-7-9-22(10-8-20)32-11-3-2-4-12-32;1-14-15(10-22(33)27-14)8-17-13-26-32-21(28-18-2-3-18)11-20(29-23(17)32)30-4-6-31(7-5-30)24(34)19-9-16(19)12-25;2*1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(28-22(14)29)27-17-5-3-4-16(23)21(17)31-2;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2/h7-10,13,15-16,21,30H,1-6,11-12,14H2,(H,28,34)(H,29,31);8,11,13,16,18-19,28H,1-7,9-10H2,(H,27,33);2*3-5,8,10-11,15,26H,1,6-7,9H2,2H3,(H,25,30)(H,27,28);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28)/b18-13+;15-8+;2*13-8+;14-8+.

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

(4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2175.89 g/mol, XLogP of 17.63, 28 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]cyclopropane-1-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158827814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).