C69H63Cl5F3N27O6S2 — CID 160987966
8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine (PubChem CID 160987966) has the molecular formula C69H63Cl5F3N27O6S2 and a molecular weight of 1664.84 g/mol. Its IUPAC name is 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine.
| Compound Name | 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine |
|---|---|
| PubChem CID | 160987966 |
| Molecular Formula | C69H63Cl5F3N27O6S2 |
| Molecular Weight | 1664.84 g/mol |
| Exact Mass | 1661.33 |
| IUPAC Name | 8-but-2-ynoxy-2-chloro-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-(2-cyclopropylethoxy)-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-8-[(3,3-difluorocyclobutyl)methoxy]-N-(1,3-thiazol-4-ylmethyl)-7H-purin-6-amine;2-chloro-N-[(2-fluoro-4-pyridinyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-8-pent-3-ynoxy-N-(1,3-thiazol-2-ylmethyl)-7H-purin-6-amine |
| SMILES | CC#CCCOc1nc2nc(Cl)nc(NCc3nccs3)c2[nH]1.CC#CCOc1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.Clc1nc(NCc2ccco2)c2[nH]c(OCCC3CC3)nc2n1.FC1(F)CC(COc2nc3nc(Cl)nc(NCc4cscn4)c3[nH]2)C1.Fc1cc(CNc2nc(Cl)nc3[nH]ccc23)ccn1 |
| InChI | InChI=1S/C15H16ClN5O2.C14H13ClF2N6OS.C14H13ClN6OS.C14H12ClN5O2.C12H9ClFN5/c16-14-19-12(17-8-10-2-1-6-22-10)11-13(20-14)21-15(18-11)23-7-5-9-3-4-9;15-12-21-10(18-3-8-5-25-6-19-8)9-11(22-12)23-13(20-9)24-4-7-1-14(16,17)2-7;1-2-3-4-6-22-14-18-10-11(17-8-9-16-5-7-23-9)19-13(15)20-12(10)21-14;1-2-3-6-22-14-17-10-11(16-8-9-5-4-7-21-9)18-13(15)19-12(10)20-14;13-12-18-10-8(2-4-16-10)11(19-12)17-6-7-1-3-15-9(14)5-7/h1-2,6,9H,3-5,7-8H2,(H2,17,18,19,20,21);5-7H,1-4H2,(H2,18,20,21,22,23);5,7H,4,6,8H2,1H3,(H2,17,18,19,20,21);4-5,7H,6,8H2,1H3,(H2,16,17,18,19,20);1-5H,6H2,(H2,16,17,18,19) |
| InChIKey | TUFPDCMVUOHAHE-UHFFFAOYSA-N |
| XLogP | 15.13 |
| TPSA | 421.43 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 112 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1664.84 |
| LogP ≤ 5 | 15.13 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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