About [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone
[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone (PubChem CID 59274796) has the molecular formula C34H34FN7O
and a molecular weight of 575.69 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone |
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| PubChem CID | 59274796 |
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| Molecular Formula | C34H34FN7O |
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| Molecular Weight | 575.69 g/mol |
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| Exact Mass | 575.28 |
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| IUPAC Name | [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone |
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| SMILES | Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5cccc6cccnc56)CC4)cc3)n2)ccc1F |
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| InChI | InChI=1S/C34H34FN7O/c1-23-21-28(12-13-30(23)35)38-31-14-18-37-34(40-31)39-27-10-8-25(9-11-27)33(43)42-19-15-29(16-20-42)41(2)22-26-6-3-5-24-7-4-17-36-32(24)26/h3-14,17-18,21,29H,15-16,19-20,22H2,1-2H3,(H2,37,38,39,40) |
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| InChIKey | NVGGSJHWAQBZNN-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 86.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 575.69 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone (CID 59274796) is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone is Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5cccc6cccnc56)CC4)cc3)n2)ccc1F.
What is the InChIKey of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone?
The InChIKey is NVGGSJHWAQBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-23-21-28(12-13-30(23)35)38-31-14-18-37-34(40-31)39-27-10-8-25(9-11-27)33(43)42-19-15-29(16-20-42)41(2)22-26-6-3-5-24-7-4-17-36-32(24)26/h3-14,17-18,21,29H,15-16,19-20,22H2,1-2H3,(H2,37,38,39,40).
What are the key properties of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone?
[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone has a molecular weight of 575.69 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 59274796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).