C115H167ClIN17O20Si8 — CID 161412845
5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-hydroxybenzoate (PubChem CID 161412845) has the molecular formula C115H167ClIN17O20Si8 and a molecular weight of 2494.74 g/mol. Its IUPAC name is 5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-hydroxybenzoate.
| Compound Name | 5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-hydroxybenzoate |
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| PubChem CID | 161412845 |
| Molecular Formula | C115H167ClIN17O20Si8 |
| Molecular Weight | 2494.74 g/mol |
| Exact Mass | 2491.95 |
| IUPAC Name | 5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate;methyl 4-hydroxybenzoate |
| SMILES | COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)cc1.COC(=O)c1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)cc1.COC(=O)c1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)cc1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2ccnn12 |
| InChI | InChI=1S/C37H47N5O5Si2.C26H39IN4O5Si2.C26H40N4O5Si2.C18H33ClN4O2Si2.C8H8O3/c1-44-37(43)29-13-16-31(17-14-29)47-34-23-35(41(26-45-19-21-48(2,3)4)27-46-20-22-49(5,6)7)42-36(40-34)32(25-39-42)30-15-18-33(38-24-30)28-11-9-8-10-12-28;1-33-26(32)20-8-10-21(11-9-20)36-23-16-24(31-25(29-23)22(27)17-28-31)30(18-34-12-14-37(2,3)4)19-35-13-15-38(5,6)7;1-32-26(31)21-8-10-22(11-9-21)35-24-18-25(30-23(28-24)12-13-27-30)29(19-33-14-16-36(2,3)4)20-34-15-17-37(5,6)7;1-26(2,3)11-9-24-14-22(15-25-10-12-27(4,5)6)18-13-16(19)21-17-7-8-20-23(17)18;1-11-8(10)6-2-4-7(9)5-3-6/h8-18,23-25H,19-22,26-27H2,1-7H3;8-11,16-17H,12-15,18-19H2,1-7H3;8-13,18H,14-17,19-20H2,1-7H3;7-8,13H,9-12,14-15H2,1-6H3;2-5,9H,1H3 |
| InChIKey | VVRYGXGJYANWDI-UHFFFAOYSA-N |
| XLogP | 26.54 |
| TPSA | 373.57 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 162 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2494.74 |
| LogP ≤ 5 | 26.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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