About 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol (PubChem CID 166927771) has the molecular formula C27H27FN8O2
and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol.
Molecular Properties
| Compound Name | 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol |
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| PubChem CID | 166927771 |
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| Molecular Formula | C27H27FN8O2 |
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| Molecular Weight | 514.57 g/mol |
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| Exact Mass | 514.22 |
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| IUPAC Name | 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol |
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| SMILES | Cc1cc(Nc2ncnc3cnc(N4CCC(C)(O)CC4)nc23)c(F)cc1Oc1ccc2c(c1)ncn2C |
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| InChI | InChI=1S/C27H27FN8O2/c1-16-10-19(18(28)12-23(16)38-17-4-5-22-20(11-17)32-15-35(22)3)33-25-24-21(30-14-31-25)13-29-26(34-24)36-8-6-27(2,37)7-9-36/h4-5,10-15,37H,6-9H2,1-3H3,(H,30,31,33) |
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| InChIKey | SMTCRCZUXRSCPY-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 114.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.57 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol (CID 166927771) is 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol is Cc1cc(Nc2ncnc3cnc(N4CCC(C)(O)CC4)nc23)c(F)cc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
The InChIKey is SMTCRCZUXRSCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-16-10-19(18(28)12-23(16)38-17-4-5-22-20(11-17)32-15-35(22)3)33-25-24-21(30-14-31-25)13-29-26(34-24)36-8-6-27(2,37)7-9-36/h4-5,10-15,37H,6-9H2,1-3H3,(H,30,31,33).
What are the key properties of 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol?
1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol has a molecular weight of 514.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 166927771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).