C156H156FN43O30S — CID 160772659
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane (PubChem CID 160772659) has the molecular formula C156H156FN43O30S and a molecular weight of 3164.30 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane.
| Compound Name | 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane |
|---|---|
| PubChem CID | 160772659 |
| Molecular Formula | C156H156FN43O30S |
| Molecular Weight | 3164.30 g/mol |
| Exact Mass | 3162.17 |
| IUPAC Name | 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane |
| SMILES | O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@H]5CO)n4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCCCN5CCCC5=O)n4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)CCC6)n4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)n4)cccc3C2=O)C(=O)N1.S |
| InChI | InChI=1S/C28H27N7O4.C27H25N7O6.C26H30N8O5.C26H23N7O6.C25H22FN7O4.C24H27N7O5.H2S/c36-24-10-9-22(26(38)34-24)35-15-20-19(27(35)39)5-2-6-21(20)32-25(37)14-30-23-11-12-29-28(33-23)31-18-8-7-16-3-1-4-17(16)13-18;35-23-7-5-19(25(37)33-23)34-13-17-16(26(34)38)2-1-3-18(17)31-24(36)12-29-22-8-9-28-27(32-22)30-11-15-4-6-20-21(10-15)40-14-39-20;35-21-8-7-19(24(38)32-21)34-15-17-16(25(34)39)4-1-5-18(17)30-22(36)14-29-20-9-11-28-26(31-20)27-10-3-13-33-12-2-6-23(33)37;34-22-7-5-18(24(36)32-22)33-12-16-15(25(33)37)2-1-3-17(16)30-23(35)11-28-21-8-9-27-26(31-21)29-14-4-6-19-20(10-14)39-13-38-19;26-16-5-1-2-6-18(16)30-25-27-11-10-20(31-25)28-12-22(35)29-17-7-3-4-14-15(17)13-33(24(14)37)19-8-9-21(34)32-23(19)36;32-13-14-3-2-10-30(14)24-25-9-8-19(28-24)26-11-21(34)27-17-5-1-4-15-16(17)12-31(23(15)36)18-6-7-20(33)29-22(18)35;/h2,5-8,11-13,22H,1,3-4,9-10,14-15H2,(H,32,37)(H,34,36,38)(H2,29,30,31,33);1-4,6,8-10,19H,5,7,11-14H2,(H,31,36)(H,33,35,37)(H2,28,29,30,32);1,4-5,9,11,19H,2-3,6-8,10,12-15H2,(H,30,36)(H,32,35,38)(H2,27,28,29,31);1-4,6,8-10,18H,5,7,11-13H2,(H,30,35)(H,32,34,36)(H2,27,28,29,31);1-7,10-11,19H,8-9,12-13H2,(H,29,35)(H,32,34,36)(H2,27,28,30,31);1,4-5,8-9,14,18,32H,2-3,6-7,10-13H2,(H,27,34)(H,25,26,28)(H,29,33,35);1H2/t;;;;;14-,18?;/m.....0./s1 |
| InChIKey | RZNGLXAEUHLUPW-SCQHDFOMSA-N |
| XLogP | 9.16 |
| TPSA | 941.19 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3164.30 |
| LogP ≤ 5 | 9.16 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|