About [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
[4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol (PubChem CID 59242861) has the molecular formula C29H30FN5O3S
and a molecular weight of 547.66 g/mol. Its IUPAC name is [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol.
Molecular Properties
| Compound Name | [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol |
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| PubChem CID | 59242861 |
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| Molecular Formula | C29H30FN5O3S |
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| Molecular Weight | 547.66 g/mol |
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| Exact Mass | 547.21 |
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| IUPAC Name | [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol |
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| SMILES | N[C@@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(CO)cc4)n3)cc2)CC1 |
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| InChI | InChI=1S/C29H30FN5O3S/c30-24-7-5-22(6-8-24)28(31)23-14-17-35(18-15-23)39(37,38)26-11-9-25(10-12-26)33-29-32-16-13-27(34-29)21-3-1-20(19-36)2-4-21/h1-13,16,23,28,36H,14-15,17-19,31H2,(H,32,33,34)/t28-/m0/s1 |
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| InChIKey | YEUDSRLEQFQRIA-NDEPHWFRSA-N |
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| XLogP | 4.62 |
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| TPSA | 121.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.66 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol (CID 59242861) is [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol is N[C@@H](c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Nc3nccc(-c4ccc(CO)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
The InChIKey is YEUDSRLEQFQRIA-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c30-24-7-5-22(6-8-24)28(31)23-14-17-35(18-15-23)39(37,38)26-11-9-25(10-12-26)33-29-32-16-13-27(34-29)21-3-1-20(19-36)2-4-21/h1-13,16,23,28,36H,14-15,17-19,31H2,(H,32,33,34)/t28-/m0/s1.
What are the key properties of [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol?
[4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 547.66 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 59242861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).