About tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 11669915) has the molecular formula C22H29F3N6O2
and a molecular weight of 466.51 g/mol. Its IUPAC name is tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate |
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| PubChem CID | 11669915 |
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| Molecular Formula | C22H29F3N6O2 |
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| Molecular Weight | 466.51 g/mol |
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| Exact Mass | 466.23 |
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| IUPAC Name | tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate |
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| SMILES | CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(C(F)(F)F)cn2)ncn1 |
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| InChI | InChI=1S/C22H29F3N6O2/c1-21(2,3)33-20(32)31-9-7-15(8-10-31)13-30(4)19-11-18(27-14-28-19)29-17-6-5-16(12-26-17)22(23,24)25/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27,28,29) |
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| InChIKey | SBLGYKMIWXUSJX-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 83.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 466.51 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 11669915) is tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(C(F)(F)F)cn2)ncn1.
What is the InChIKey of tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is SBLGYKMIWXUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c1-21(2,3)33-20(32)31-9-7-15(8-10-31)13-30(4)19-11-18(27-14-28-19)29-17-6-5-16(12-26-17)22(23,24)25/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27,28,29).
What are the key properties of tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11669915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).