About 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine
4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine (PubChem CID 53258284) has the molecular formula C26H28ClN7O
and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine |
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| PubChem CID | 53258284 |
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| Molecular Formula | C26H28ClN7O |
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| Molecular Weight | 490.01 g/mol |
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| Exact Mass | 489.20 |
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| IUPAC Name | 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine |
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| SMILES | CNc1nccc(-c2cc(NC3CCN(c4cc(Cl)nc(C)n4)CC3)c3cc(OC)ccc3c2)n1 |
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| InChI | InChI=1S/C26H28ClN7O/c1-16-30-24(27)15-25(31-16)34-10-7-19(8-11-34)32-23-13-18(22-6-9-29-26(28-2)33-22)12-17-4-5-20(35-3)14-21(17)23/h4-6,9,12-15,19,32H,7-8,10-11H2,1-3H3,(H,28,29,33) |
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| InChIKey | KLLLQVZKYKDBFG-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 88.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.01 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine (CID 53258284) is 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine is CNc1nccc(-c2cc(NC3CCN(c4cc(Cl)nc(C)n4)CC3)c3cc(OC)ccc3c2)n1.
What is the InChIKey of 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine?
The InChIKey is KLLLQVZKYKDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-16-30-24(27)15-25(31-16)34-10-7-19(8-11-34)32-23-13-18(22-6-9-29-26(28-2)33-22)12-17-4-5-20(35-3)14-21(17)23/h4-6,9,12-15,19,32H,7-8,10-11H2,1-3H3,(H,28,29,33).
What are the key properties of 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine?
4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine has a molecular weight of 490.01 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-methoxynaphthalen-2-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 53258284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).