About tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 121405204) has the molecular formula C32H40N6O5
and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 121405204 |
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| Molecular Formula | C32H40N6O5 |
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| Molecular Weight | 588.71 g/mol |
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| Exact Mass | 588.31 |
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| IUPAC Name | tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1 |
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| InChI | InChI=1S/C32H40N6O5/c1-31(2,3)42-29(40)37-25-13-12-22(21-10-8-7-9-11-21)18-26(25)36-27(39)23-19-33-28(34-20-23)35-24-14-16-38(17-15-24)30(41)43-32(4,5)6/h7-13,18-20,24H,14-17H2,1-6H3,(H,36,39)(H,37,40)(H,33,34,35) |
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| InChIKey | LGFLEBYCQRBZIJ-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 134.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.71 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 121405204) is tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LGFLEBYCQRBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-31(2,3)42-29(40)37-25-13-12-22(21-10-8-7-9-11-21)18-26(25)36-27(39)23-19-33-28(34-20-23)35-24-14-16-38(17-15-24)30(41)43-32(4,5)6/h7-13,18-20,24H,14-17H2,1-6H3,(H,36,39)(H,37,40)(H,33,34,35).
What are the key properties of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 6.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121405204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).