C129H191N35O18 — CID 159847276
1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide (PubChem CID 159847276) has the molecular formula C129H191N35O18 and a molecular weight of 2520.17 g/mol. Its IUPAC name is 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide.
| Compound Name | 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide |
|---|---|
| PubChem CID | 159847276 |
| Molecular Formula | C129H191N35O18 |
| Molecular Weight | 2520.17 g/mol |
| Exact Mass | 2518.51 |
| IUPAC Name | 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide |
| SMILES | C=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1 |
| InChI | InChI=1S/C35H53N9O6.C34H51N9O5.C32H47N9O4.C28H40N8O3/c1-4-5-6-29(24-45)39-34-33-30(40-35(36)41-34)9-12-44(33)23-28-21-27(8-7-26(28)2)22-42-13-15-43(16-14-42)32(47)10-17-48-19-20-49-18-11-38-31(46)25-50-37-3;1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-8-7-27(22-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3;1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3;1-4-5-6-23(18-37)31-27-26-24(32-28(29)33-27)9-10-36(26)17-22-15-21(8-7-20(22)2)16-34-11-13-35(14-12-34)25(38)19-39-30-3/h7-9,12,21,29,45H,3-6,10-11,13-20,22-25H2,1-2H3,(H,38,46)(H3,36,39,40,41);7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40);7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38);7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t29-;;;23-/m0..0/s1 |
| InChIKey | NPLVFBKTKXINFY-LBYFCCDCSA-N |
| XLogP | 10.32 |
| TPSA | 629.51 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2520.17 |
| LogP ≤ 5 | 10.32 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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