C231H250N50O20 — CID 165104877
tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine (PubChem CID 165104877) has the molecular formula C231H250N50O20 and a molecular weight of 4046.87 g/mol. Its IUPAC name is tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine.
| Compound Name | tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine |
|---|---|
| PubChem CID | 165104877 |
| Molecular Formula | C231H250N50O20 |
| Molecular Weight | 4046.87 g/mol |
| Exact Mass | 4044.01 |
| IUPAC Name | tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine |
| SMILES | CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCc4ccccc4)ncnc32)C1.COc1ccc(CN)cc1.COc1ccc(CNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)cc1.NCc1ccccc1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1 |
| InChI | InChI=1S/C35H38N6O4.C34H36N6O3.3C27H30N6O3.3C22H22N6O.C8H11NO.C7H9N/c1-35(2,3)45-34(42)40-20-8-9-26(22-40)41-33-30(32(37-23-38-33)36-21-24-12-16-27(43-4)17-13-24)31(39-41)25-14-18-29(19-15-25)44-28-10-6-5-7-11-28;1-34(2,3)43-33(41)39-20-10-13-26(22-39)40-32-29(31(36-23-37-32)35-21-24-11-6-4-7-12-24)30(38-40)25-16-18-28(19-17-25)42-27-14-8-5-9-15-27;3*1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;3*23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7/h5-7,10-19,23,26H,8-9,20-22H2,1-4H3,(H,36,37,38);4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37);3*4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);3*1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);2-5H,6,9H2,1H3;1-5H,6,8H2 |
| InChIKey | YYMNTFWPPNDXED-UHFFFAOYSA-N |
| XLogP | 44.94 |
| TPSA | 857.11 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 301 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4046.87 |
| LogP ≤ 5 | 44.94 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 65 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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