C102H157BrN18O25 — CID 161404938
tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine (PubChem CID 161404938) has the molecular formula C102H157BrN18O25 and a molecular weight of 2115.38 g/mol. Its IUPAC name is tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine.
| Compound Name | tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine |
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| PubChem CID | 161404938 |
| Molecular Formula | C102H157BrN18O25 |
| Molecular Weight | 2115.38 g/mol |
| Exact Mass | 2113.08 |
| IUPAC Name | tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine |
| SMILES | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CBr)cn1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CO)cn1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1.CCOC(=O)c1ccc(N)nc1.Nc1ccc(CN2CCNCC2)cn1 |
| InChI | InChI=1S/C25H40N4O6.C18H26N2O6.C16H23BrN2O4.C16H24N2O5.C10H16N4.C9H18N2O2.C8H10N2O2/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-18-10-11-19(26-16-18)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9;1-8-24-14(21)12-9-10-13(19-11-12)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7;1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-8-7-11(9-17)10-18-12;1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12;11-10-2-1-9(7-13-10)8-14-5-3-12-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)6-3-4-7(9)10-5-6/h10-11,16H,12-15,17H2,1-9H3;9-11H,8H2,1-7H3;7-8,10H,9H2,1-6H3;7-9,19H,10H2,1-6H3;1-2,7,12H,3-6,8H2,(H2,11,13);10H,4-7H2,1-3H3;3-5H,2H2,1H3,(H2,9,10) |
| InChIKey | VUSINHDOVHDILV-UHFFFAOYSA-N |
| XLogP | 18.39 |
| TPSA | 515.19 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2115.38 |
| LogP ≤ 5 | 18.39 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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