About [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone
[4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 149282542) has the molecular formula C32H46N4O3
and a molecular weight of 534.75 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone |
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| PubChem CID | 149282542 |
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| Molecular Formula | C32H46N4O3 |
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| Molecular Weight | 534.75 g/mol |
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| Exact Mass | 534.36 |
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| IUPAC Name | [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone |
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| SMILES | COC1COCCC1N(C)C1CCN(C(=O)c2ncnc(CCC3CCC[C@@H](c4ccccc4)C3)c2C)CC1 |
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| InChI | InChI=1S/C32H46N4O3/c1-23-28(13-12-24-8-7-11-26(20-24)25-9-5-4-6-10-25)33-22-34-31(23)32(37)36-17-14-27(15-18-36)35(2)29-16-19-39-21-30(29)38-3/h4-6,9-10,22,24,26-27,29-30H,7-8,11-21H2,1-3H3/t24?,26-,29?,30?/m1/s1 |
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| InChIKey | XTFUZUVOFWYYEO-ZJFQCHHHSA-N |
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| XLogP | 5.03 |
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| TPSA | 67.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.75 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone (CID 149282542) is [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone is COC1COCCC1N(C)C1CCN(C(=O)c2ncnc(CCC3CCC[C@@H](c4ccccc4)C3)c2C)CC1.
What is the InChIKey of [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone?
The InChIKey is XTFUZUVOFWYYEO-ZJFQCHHHSA-N. The full InChI is InChI=1S/C32H46N4O3/c1-23-28(13-12-24-8-7-11-26(20-24)25-9-5-4-6-10-25)33-22-34-31(23)32(37)36-17-14-27(15-18-36)35(2)29-16-19-39-21-30(29)38-3/h4-6,9-10,22,24,26-27,29-30H,7-8,11-21H2,1-3H3/t24?,26-,29?,30?/m1/s1.
What are the key properties of [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone?
[4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 534.75 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 149282542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).