About 1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol
1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol (PubChem CID 162428867) has the molecular formula C26H27FN8O2
and a molecular weight of 502.55 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]-methylamino]-2-methylpropan-2-ol.
Molecular Properties
| Compound Name | 1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol |
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| PubChem CID | 162428867 |
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| Molecular Formula | C26H27FN8O2 |
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| Molecular Weight | 502.55 g/mol |
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| Exact Mass | 502.22 |
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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]-methylamino]-2-methylpropan-2-ol |
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| SMILES | Cc1cc(Nc2ncnc3cnc(N(C)CC(C)(C)O)nc23)c(F)cc1Oc1ccc2c(c1)ncn2C |
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| InChI | InChI=1S/C26H27FN8O2/c1-15-8-18(17(27)10-22(15)37-16-6-7-21-19(9-16)31-14-35(21)5)32-24-23-20(29-13-30-24)11-28-25(33-23)34(4)12-26(2,3)36/h6-11,13-14,36H,12H2,1-5H3,(H,29,30,32) |
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| InChIKey | SMOKRIAISZDIOS-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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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 | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.55 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol with MolForge
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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]-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol (CID 162428867) is 1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-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]-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol is Cc1cc(Nc2ncnc3cnc(N(C)CC(C)(C)O)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]-methylamino]-2-methylpropan-2-ol?
The InChIKey is SMOKRIAISZDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-15-8-18(17(27)10-22(15)37-16-6-7-21-19(9-16)31-14-35(21)5)32-24-23-20(29-13-30-24)11-28-25(33-23)34(4)12-26(2,3)36/h6-11,13-14,36H,12H2,1-5H3,(H,29,30,32).
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]-methylamino]-2-methylpropan-2-ol?
1-[[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol has a molecular weight of 502.55 g/mol, XLogP of 4.50, 7 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]-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 162428867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).