About [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol
[1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 123384056) has the molecular formula C32H34N6O2
and a molecular weight of 534.66 g/mol. Its IUPAC name is [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol |
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| PubChem CID | 123384056 |
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| Molecular Formula | C32H34N6O2 |
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| Molecular Weight | 534.66 g/mol |
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| Exact Mass | 534.27 |
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| IUPAC Name | [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol |
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| SMILES | Cc1nc(NC(C)c2cccc(-c3cnc(N4CCC(CO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 |
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| InChI | InChI=1S/C32H34N6O2/c1-20-19-40-30-8-7-26(14-28(20)30)29-15-31(37-22(3)36-29)35-21(2)24-5-4-6-25(13-24)27-16-33-32(34-17-27)38-11-9-23(18-39)10-12-38/h4-8,13-17,19,21,23,39H,9-12,18H2,1-3H3,(H,35,36,37) |
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| InChIKey | YCHFYNWKXLMTAY-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 100.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.66 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol (CID 123384056) is [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol is Cc1nc(NC(C)c2cccc(-c3cnc(N4CCC(CO)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is YCHFYNWKXLMTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-20-19-40-30-8-7-26(14-28(20)30)29-15-31(37-22(3)36-29)35-21(2)24-5-4-6-25(13-24)27-16-33-32(34-17-27)38-11-9-23(18-39)10-12-38/h4-8,13-17,19,21,23,39H,9-12,18H2,1-3H3,(H,35,36,37).
What are the key properties of [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol?
[1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 534.66 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-[1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 123384056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).