(4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C123H131Cl2N37O8 — CID 159335892

About (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159335892) has the molecular formula C123H131Cl2N37O8 and a molecular weight of 2326.56 g/mol. Its IUPAC name is (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 159335892
• Molecular Formula: C123H131Cl2N37O8
• Molecular Weight: 2326.56 g/mol
• Exact Mass: 2324.04
• IUPAC Name: (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C)CC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C)CC4)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCOCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc4c(c3)N(C(C)=O)CC4)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(Cl)ccc3OC)nc12
• InChI: InChI=1S/C26H29ClN8O.C26H30N8O.C25H25N7O2.C25H27N7O2.C21H20ClN7O2/c1-16-17(12-25(36)29-16)11-18-15-28-35-24(30-19-3-4-19)14-23(32-26(18)35)31-22-6-5-20(13-21(22)27)34-9-7-33(2)8-10-34;1-17-18(14-25(35)28-17)13-19-16-27-34-24(30-21-3-4-21)15-23(31-26(19)34)29-20-5-7-22(8-6-20)33-11-9-32(2)10-12-33;1-14-17(10-24(34)27-14)9-18-13-26-32-23(29-19-5-6-19)12-22(30-25(18)32)28-20-4-3-16-7-8-31(15(2)33)21(16)11-20;1-16-17(13-24(33)27-16)12-18-15-26-32-23(29-20-2-3-20)14-22(30-25(18)32)28-19-4-6-21(7-5-19)31-8-10-34-11-9-31;1-11-15(27-21(30)24-11)7-12-10-23-29-19(25-14-4-5-14)9-18(28-20(12)29)26-16-8-13(22)3-6-17(16)31-2/h5-6,11,13-15,19,30H,1,3-4,7-10,12H2,2H3,(H,29,36)(H,31,32);5-8,13,15-16,21,30H,1,3-4,9-12,14H2,2H3,(H,28,35)(H,29,31);3-4,9,11-13,19,29H,1,5-8,10H2,2H3,(H,27,34)(H,28,30);4-7,12,14-15,20,29H,1-3,8-11,13H2,(H,27,33)(H,28,30);3,6-10,14,25H,1,4-5H2,2H3,(H,26,28)(H2,24,27,30)/b17-11+;18-13+;17-9+;17-12+;15-7-
• InChIKey: LFNJJVWRWCVUEK-ROYWJGHPSA-N
• XLogP: 15.72
• TPSA: 491.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.56
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

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-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159335892) is (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C)CC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C)CC4)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCOCC4)cc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc4c(c3)N(C(C)=O)CC4)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(Cl)ccc3OC)nc12.

What is the InChIKey of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is LFNJJVWRWCVUEK-ROYWJGHPSA-N. The full InChI is InChI=1S/C26H29ClN8O.C26H30N8O.C25H25N7O2.C25H27N7O2.C21H20ClN7O2/c1-16-17(12-25(36)29-16)11-18-15-28-35-24(30-19-3-4-19)14-23(32-26(18)35)31-22-6-5-20(13-21(22)27)34-9-7-33(2)8-10-34;1-17-18(14-25(35)28-17)13-19-16-27-34-24(30-21-3-4-21)15-23(31-26(19)34)29-20-5-7-22(8-6-20)33-11-9-32(2)10-12-33;1-14-17(10-24(34)27-14)9-18-13-26-32-23(29-19-5-6-19)12-22(30-25(18)32)28-20-4-3-16-7-8-31(15(2)33)21(16)11-20;1-16-17(13-24(33)27-16)12-18-15-26-32-23(29-20-2-3-20)14-22(30-25(18)32)28-19-4-6-21(7-5-19)31-8-10-34-11-9-31;1-11-15(27-21(30)24-11)7-12-10-23-29-19(25-14-4-5-14)9-18(28-20(12)29)26-16-8-13(22)3-6-17(16)31-2/h5-6,11,13-15,19,30H,1,3-4,7-10,12H2,2H3,(H,29,36)(H,31,32);5-8,13,15-16,21,30H,1,3-4,9-12,14H2,2H3,(H,28,35)(H,29,31);3-4,9,11-13,19,29H,1,5-8,10H2,2H3,(H,27,34)(H,28,30);4-7,12,14-15,20,29H,1-3,8-11,13H2,(H,27,33)(H,28,30);3,6-10,14,25H,1,4-5H2,2H3,(H,26,28)(H2,24,27,30)/b17-11+;18-13+;17-9+;17-12+;15-7-.

What are the key properties of (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2326.56 g/mol, XLogP of 15.72, 29 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-[(1-acetyl-2,3-dihydroindol-6-yl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[5-(5-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[5-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159335892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).