C94H102BCl7N34O8 — CID 165093153
4-[4-(6-amino-8-methyl-9-pyridin-4-ylpurin-2-yl)piperidin-1-yl]phenol;2-chloro-N-[(4-methoxyphenyl)methyl]-8-methyl-9-(oxan-2-yl)purin-6-amine;2-chloro-8-methyl-7H-purin-6-amine;2-chloro-8-methyl-9-pyridin-4-ylpurin-6-amine;2,6-dichloro-8-methyl-9-(oxan-2-yl)purine;2,6-dichloro-9-(oxan-2-yl)purine;4-piperazin-1-ylphenol;pyridin-4-ylboronic acid (PubChem CID 165093153) has the molecular formula C94H102BCl7N34O8 and a molecular weight of 2095.06 g/mol. Its IUPAC name is 4-[4-(6-amino-8-methyl-9-pyridin-4-ylpurin-2-yl)piperidin-1-yl]phenol;2-chloro-N-[(4-methoxyphenyl)methyl]-8-methyl-9-(oxan-2-yl)purin-6-amine;2-chloro-8-methyl-7H-purin-6-amine;2-chloro-8-methyl-9-pyridin-4-ylpurin-6-amine;2,6-dichloro-8-methyl-9-(oxan-2-yl)purine;2,6-dichloro-9-(oxan-2-yl)purine;4-piperazin-1-ylphenol;pyridin-4-ylboronic acid.
| Compound Name | 4-[4-(6-amino-8-methyl-9-pyridin-4-ylpurin-2-yl)piperidin-1-yl]phenol;2-chloro-N-[(4-methoxyphenyl)methyl]-8-methyl-9-(oxan-2-yl)purin-6-amine;2-chloro-8-methyl-7H-purin-6-amine;2-chloro-8-methyl-9-pyridin-4-ylpurin-6-amine;2,6-dichloro-8-methyl-9-(oxan-2-yl)purine;2,6-dichloro-9-(oxan-2-yl)purine;4-piperazin-1-ylphenol;pyridin-4-ylboronic acid |
|---|---|
| PubChem CID | 165093153 |
| Molecular Formula | C94H102BCl7N34O8 |
| Molecular Weight | 2095.06 g/mol |
| Exact Mass | 2090.65 |
| IUPAC Name | 4-[4-(6-amino-8-methyl-9-pyridin-4-ylpurin-2-yl)piperidin-1-yl]phenol;2-chloro-N-[(4-methoxyphenyl)methyl]-8-methyl-9-(oxan-2-yl)purin-6-amine;2-chloro-8-methyl-7H-purin-6-amine;2-chloro-8-methyl-9-pyridin-4-ylpurin-6-amine;2,6-dichloro-8-methyl-9-(oxan-2-yl)purine;2,6-dichloro-9-(oxan-2-yl)purine;4-piperazin-1-ylphenol;pyridin-4-ylboronic acid |
| SMILES | COc1ccc(CNc2nc(Cl)nc3c2nc(C)n3C2CCCCO2)cc1.Cc1nc2c(Cl)nc(Cl)nc2n1C1CCCCO1.Cc1nc2c(N)nc(C3CCN(c4ccc(O)cc4)CC3)nc2n1-c1ccncc1.Cc1nc2c(N)nc(Cl)nc2n1-c1ccncc1.Cc1nc2nc(Cl)nc(N)c2[nH]1.Clc1nc(Cl)c2ncn(C3CCCCO3)c2n1.OB(O)c1ccncc1.Oc1ccc(N2CCNCC2)cc1 |
| InChI | InChI=1S/C22H23N7O.C19H22ClN5O2.C11H12Cl2N4O.C11H9ClN6.C10H10Cl2N4O.C10H14N2O.C6H6ClN5.C5H6BNO2/c1-14-25-19-20(23)26-21(27-22(19)29(14)17-6-10-24-11-7-17)15-8-12-28(13-9-15)16-2-4-18(30)5-3-16;1-12-22-16-17(21-11-13-6-8-14(26-2)9-7-13)23-19(20)24-18(16)25(12)15-5-3-4-10-27-15;1-6-14-8-9(12)15-11(13)16-10(8)17(6)7-4-2-3-5-18-7;1-6-15-8-9(13)16-11(12)17-10(8)18(6)7-2-4-14-5-3-7;11-8-7-9(15-10(12)14-8)16(5-13-7)6-3-1-2-4-17-6;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-2-9-3-4(8)11-6(7)12-5(3)10-2;8-6(9)5-1-3-7-4-2-5/h2-7,10-11,15,30H,8-9,12-13H2,1H3,(H2,23,26,27);6-9,15H,3-5,10-11H2,1-2H3,(H,21,23,24);7H,2-5H2,1H3;2-5H,1H3,(H2,13,16,17);5-6H,1-4H2;1-4,11,13H,5-8H2;1H3,(H3,8,9,10,11,12);1-4,8-9H |
| InChIKey | XBELQTNDYOOEBM-UHFFFAOYSA-N |
| XLogP | 15.49 |
| TPSA | 537.57 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2095.06 |
| LogP ≤ 5 | 15.49 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|