C94H127N21O5 — CID 159643275
3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(2R)-2-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol;3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol;3-[[2-methyl-5-(2-methylpropyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 159643275) has the molecular formula C94H127N21O5 and a molecular weight of 1631.19 g/mol. Its IUPAC name is 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(2R)-2-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol;3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol;3-[[2-methyl-5-(2-methylpropyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.
| Compound Name | 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(2R)-2-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol;3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol;3-[[2-methyl-5-(2-methylpropyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol |
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| PubChem CID | 159643275 |
| Molecular Formula | C94H127N21O5 |
| Molecular Weight | 1631.19 g/mol |
| Exact Mass | 1630.03 |
| IUPAC Name | 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(2R)-2-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol;3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol;3-[[2-methyl-5-(2-methylpropyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol |
| SMILES | CCCC(CCO)Nc1nc(C)nc2ccn(CC(C)C)c12.CCCCC(CCO)Nc1nc(C)nc2ccn(Cc3ccccc3)c12.CCCCC(CCO)Nc1nc(C)nc2ccn(Cc3ccccn3)c12.CCC[C@H](CO)Nc1nc(C)nc2ccn(Cc3ccccc3)c12.Cc1nc(NCCCO)c2c(ccn2Cc2ccccc2)n1 |
| InChI | InChI=1S/C21H28N4O.C20H27N5O.C19H24N4O.C17H20N4O.C17H28N4O/c1-3-4-10-18(12-14-26)24-21-20-19(22-16(2)23-21)11-13-25(20)15-17-8-6-5-7-9-17;1-3-4-7-16(10-13-26)24-20-19-18(22-15(2)23-20)9-12-25(19)14-17-8-5-6-11-21-17;1-3-7-16(13-24)22-19-18-17(20-14(2)21-19)10-11-23(18)12-15-8-5-4-6-9-15;1-13-19-15-8-10-21(12-14-6-3-2-4-7-14)16(15)17(20-13)18-9-5-11-22;1-5-6-14(8-10-22)20-17-16-15(18-13(4)19-17)7-9-21(16)11-12(2)3/h5-9,11,13,18,26H,3-4,10,12,14-15H2,1-2H3,(H,22,23,24);5-6,8-9,11-12,16,26H,3-4,7,10,13-14H2,1-2H3,(H,22,23,24);4-6,8-11,16,24H,3,7,12-13H2,1-2H3,(H,20,21,22);2-4,6-8,10,22H,5,9,11-12H2,1H3,(H,18,19,20);7,9,12,14,22H,5-6,8,10-11H2,1-4H3,(H,18,19,20)/t;;16-;;/m..1../s1 |
| InChIKey | MQQCUISKNBIHIU-DCLDFRDVSA-N |
| XLogP | 16.98 |
| TPSA | 327.74 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 120 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1631.19 |
| LogP ≤ 5 | 16.98 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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