(4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

C98H108Cl2FN31O9 — CID 159590152

About (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

(4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (PubChem CID 159590152) has the molecular formula C98H108Cl2FN31O9 and a molecular weight of 1954.05 g/mol. Its IUPAC name is (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.

Molecular Properties

• Compound Name: (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
• PubChem CID: 159590152
• Molecular Formula: C98H108Cl2FN31O9
• Molecular Weight: 1954.05 g/mol
• Exact Mass: 1951.83
• IUPAC Name: (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
• SMILES: C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCCN(C)C)c(Cl)c3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12
• InChI: InChI=1S/C26H29ClN8O3.C26H29FN8O3.C25H29ClN8O2.C21H21N7O/c1-16-21(32-26(36)29-16)12-17-15-28-35-24(31-18-2-3-18)14-23(33-25(17)35)30-19-4-5-22(20(27)13-19)38-11-8-34-6-9-37-10-7-34;1-16-22(32-26(36)29-16)12-17-15-28-35-24(30-18-2-3-18)14-23(33-25(17)35)31-21-5-4-19(13-20(21)27)38-11-8-34-6-9-37-10-7-34;1-15-20(31-25(35)28-15)11-16-14-27-34-23(30-17-5-6-17)13-22(32-24(16)34)29-18-7-8-21(19(26)12-18)36-10-4-9-33(2)3;1-13-17(26-21(29)24-13)9-15-12-23-28-19(25-16-7-8-16)10-18(27-20(15)28)22-11-14-5-3-2-4-6-14/h4-5,12-15,18,31H,1-3,6-11H2,(H,30,33)(H2,29,32,36);4-5,12-15,18,30H,1-3,6-11H2,(H,31,33)(H2,29,32,36);7-8,11-14,17,30H,1,4-6,9-10H2,2-3H3,(H,29,32)(H2,28,31,35);2-6,9-10,12,16,25H,1,7-8,11H2,(H,22,27)(H2,24,26,29)/b21-12-;22-12-;20-11-;17-9-
• InChIKey: MKDCKCYAIVHZFG-WSXSZXHTSA-N
• XLogP: 6.28
• TPSA: 467.47 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.05
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The IUPAC name of (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (CID 159590152) is (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.

What is the SMILES notation for (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The canonical SMILES for (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCCN(C)C)c(Cl)c3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12.

What is the InChIKey of (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The InChIKey is MKDCKCYAIVHZFG-WSXSZXHTSA-N. The full InChI is InChI=1S/C26H29ClN8O3.C26H29FN8O3.C25H29ClN8O2.C21H21N7O/c1-16-21(32-26(36)29-16)12-17-15-28-35-24(31-18-2-3-18)14-23(33-25(17)35)30-19-4-5-22(20(27)13-19)38-11-8-34-6-9-37-10-7-34;1-16-22(32-26(36)29-16)12-17-15-28-35-24(30-18-2-3-18)14-23(33-25(17)35)31-21-5-4-19(13-20(21)27)38-11-8-34-6-9-37-10-7-34;1-15-20(31-25(35)28-15)11-16-14-27-34-23(30-17-5-6-17)13-22(32-24(16)34)29-18-7-8-21(19(26)12-18)36-10-4-9-33(2)3;1-13-17(26-21(29)24-13)9-15-12-23-28-19(25-16-7-8-16)10-18(27-20(15)28)22-11-14-5-3-2-4-6-14/h4-5,12-15,18,31H,1-3,6-11H2,(H,30,33)(H2,29,32,36);4-5,12-15,18,30H,1-3,6-11H2,(H,31,33)(H2,29,32,36);7-8,11-14,17,30H,1,4-6,9-10H2,2-3H3,(H,29,32)(H2,28,31,35);2-6,9-10,12,16,25H,1,7-8,11H2,(H,22,27)(H2,24,26,29)/b21-12-;22-12-;20-11-;17-9-.

What are the key properties of (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

(4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one has a molecular weight of 1954.05 g/mol, XLogP of 6.28, 34 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-[3-(dimethylamino)propoxy]anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[5-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is sourced from PubChem (CID 159590152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).