About methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate
methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 58336435) has the molecular formula C29H32N6O3
and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate |
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| PubChem CID | 58336435 |
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| Molecular Formula | C29H32N6O3 |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.25 |
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| IUPAC Name | methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate |
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| SMILES | CCc1nccc(-c2cc(NC3CCN(c4nc(C)cc(C(=O)OC)n4)CC3)c3cc(OC)ccc3c2)n1 |
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| InChI | InChI=1S/C29H32N6O3/c1-5-27-30-11-8-24(33-27)20-15-19-6-7-22(37-3)17-23(19)25(16-20)32-21-9-12-35(13-10-21)29-31-18(2)14-26(34-29)28(36)38-4/h6-8,11,14-17,21,32H,5,9-10,12-13H2,1-4H3 |
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| InChIKey | JJMVQGMLKAUMSV-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 102.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 512.61 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate (CID 58336435) is methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate is CCc1nccc(-c2cc(NC3CCN(c4nc(C)cc(C(=O)OC)n4)CC3)c3cc(OC)ccc3c2)n1.
What is the InChIKey of methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is JJMVQGMLKAUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-27-30-11-8-24(33-27)20-15-19-6-7-22(37-3)17-23(19)25(16-20)32-21-9-12-35(13-10-21)29-31-18(2)14-26(34-29)28(36)38-4/h6-8,11,14-17,21,32H,5,9-10,12-13H2,1-4H3.
What are the key properties of methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(2-ethylpyrimidin-4-yl)-7-methoxynaphthalen-1-yl]amino]piperidin-1-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 58336435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).