C99H99ClN30O12S5 — CID 158444092
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]acetic acid;6-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid;6-ethyl-4-[(4-oxo-1-adamantyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-pyridin-3-ylsulfanyl-4-(2H-tetrazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 158444092) has the molecular formula C99H99ClN30O12S5 and a molecular weight of 2096.87 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]acetic acid;6-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid;6-ethyl-4-[(4-oxo-1-adamantyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-pyridin-3-ylsulfanyl-4-(2H-tetrazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
| Compound Name | 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]acetic acid;6-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid;6-ethyl-4-[(4-oxo-1-adamantyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-pyridin-3-ylsulfanyl-4-(2H-tetrazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde |
|---|---|
| PubChem CID | 158444092 |
| Molecular Formula | C99H99ClN30O12S5 |
| Molecular Weight | 2096.87 g/mol |
| Exact Mass | 2094.64 |
| IUPAC Name | 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[2-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]acetic acid;6-[(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid;6-ethyl-4-[(4-oxo-1-adamantyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-pyridin-3-ylsulfanyl-4-(2H-tetrazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde |
| SMILES | CCc1[nH]c2nc(Sc3cccnc3)nc(NC34CC5CC(C3)C(=O)C(C5)C4)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCC(=O)NCC(=O)O)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCCCCC(=O)O)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCc3ccc(OC)c(Cl)c3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(Nc3nn[nH]n3)c2c1C=O |
| InChI | InChI=1S/C24H25N5O2S.C22H20ClN5O2S.C20H23N5O3S.C18H18N6O4S.C15H13N9OS/c1-2-18-17(12-30)19-21(26-18)27-23(32-16-4-3-5-25-11-16)28-22(19)29-24-8-13-6-14(9-24)20(31)15(7-13)10-24;1-3-17-15(12-29)19-20(25-10-13-6-7-18(30-2)16(23)9-13)27-22(28-21(19)26-17)31-14-5-4-8-24-11-14;1-2-15-14(12-26)17-18(22-10-5-3-4-8-16(27)28)24-20(25-19(17)23-15)29-13-7-6-9-21-11-13;1-2-12-11(9-25)15-16(21-7-13(26)20-8-14(27)28)23-18(24-17(15)22-12)29-10-4-3-5-19-6-10;1-2-10-9(7-25)11-12(17-10)19-15(26-8-4-3-5-16-6-8)20-13(11)18-14-21-23-24-22-14/h3-5,11-15H,2,6-10H2,1H3,(H2,26,27,28,29);4-9,11-12H,3,10H2,1-2H3,(H2,25,26,27,28);6-7,9,11-12H,2-5,8,10H2,1H3,(H,27,28)(H2,22,23,24,25);3-6,9H,2,7-8H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24);3-7H,2H2,1H3,(H3,17,18,19,20,21,22,23,24) |
| InChIKey | HDEDWPFJZZDVJE-UHFFFAOYSA-N |
| XLogP | 17.16 |
| TPSA | 602.26 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2096.87 |
| LogP ≤ 5 | 17.16 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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