(4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
C95H101F3N30O8S4 — CID 160698862
Data last refreshed: (MolForge compound catalog, from PubChem)
About (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
(4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (PubChem CID 160698862) has the molecular formula C95H101F3N30O8S4 and a molecular weight of 1976.32 g/mol. Its IUPAC name is (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.
Molecular Properties
| Compound Name | (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one |
|---|---|
| PubChem CID | 160698862 |
| Molecular Formula | C95H101F3N30O8S4 |
| Molecular Weight | 1976.32 g/mol |
| Exact Mass | 1974.73 |
| IUPAC Name | (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one |
| SMILES | C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)CCCN(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N4CCC4)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N4CCN(C(C)C)CC4)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCC(F)(F)F)s3)nc12 |
| InChI | InChI=1S/C26H30N8O2S.C25H30N8O2S.C22H20F3N7O2S.C22H21N7O2S/c1-15(2)32-8-10-33(11-9-32)25(35)22-7-6-21(37-22)20-13-23(29-18-4-5-18)34-24(30-20)17(14-27-34)12-19-16(3)28-26(36)31-19;1-15-18(30-25(35)27-15)12-16-14-26-33-22(28-17-6-7-17)13-19(29-23(16)33)20-8-9-21(36-20)24(34)32(4)11-5-10-31(2)3;1-11-14(31-21(34)28-11)8-12-10-27-32-18(29-13-2-3-13)9-15(30-19(12)32)16-4-5-17(35-16)20(33)26-7-6-22(23,24)25;1-12-15(27-22(31)24-12)9-13-11-23-29-19(25-14-3-4-14)10-16(26-20(13)29)17-5-6-18(32-17)21(30)28-7-2-8-28/h6-7,12-15,18,29H,3-5,8-11H2,1-2H3,(H2,28,31,36);8-9,12-14,17,28H,1,5-7,10-11H2,2-4H3,(H2,27,30,35);4-5,8-10,13,29H,1-3,6-7H2,(H,26,33)(H2,28,31,34);5-6,9-11,14,25H,1-4,7-8H2,(H2,24,27,31)/b19-12-;18-12-;14-8-;15-9- |
| InChIKey | RQISAEZATSXBPZ-WFOQFXLVSA-N |
| XLogP | 5.87 |
| TPSA | 459.99 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1976.32 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 30 |
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