About tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate
tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 67045593) has the molecular formula C29H36FN5O2
and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate |
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| PubChem CID | 67045593 |
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| Molecular Formula | C29H36FN5O2 |
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| Molecular Weight | 505.64 g/mol |
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| Exact Mass | 505.29 |
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| IUPAC Name | tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate |
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| SMILES | CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1 |
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| InChI | InChI=1S/C29H36FN5O2/c1-21-19-35(28(36)37-29(2,3)4)16-15-34(21)20-23-8-5-9-24(17-23)26-12-14-32-27(33-26)31-13-11-22-7-6-10-25(30)18-22/h5-10,12,14,17-18,21H,11,13,15-16,19-20H2,1-4H3,(H,31,32,33) |
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| InChIKey | OSZGFHSNZTUIRU-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.64 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate (CID 67045593) is tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1.
What is the InChIKey of tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is OSZGFHSNZTUIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-21-19-35(28(36)37-29(2,3)4)16-15-34(21)20-23-8-5-9-24(17-23)26-12-14-32-27(33-26)31-13-11-22-7-6-10-25(30)18-22/h5-10,12,14,17-18,21H,11,13,15-16,19-20H2,1-4H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67045593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).