About tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate
tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate (PubChem CID 118139481) has the molecular formula C25H32N6O4
and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate |
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| PubChem CID | 118139481 |
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| Molecular Formula | C25H32N6O4 |
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| Molecular Weight | 480.57 g/mol |
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| Exact Mass | 480.25 |
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| IUPAC Name | tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate |
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| SMILES | Cc1cc(-c2ccnc(Nc3cnn(C(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C25H32N6O4/c1-16-12-17(8-9-18(16)13-27-22(32)34-24(2,3)4)20-10-11-26-21(30-20)29-19-14-28-31(15-19)23(33)35-25(5,6)7/h8-12,14-15H,13H2,1-7H3,(H,27,32)(H,26,29,30) |
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| InChIKey | ZVFPPQQUEQAJAP-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 120.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.57 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate (CID 118139481) is tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate is Cc1cc(-c2ccnc(Nc3cnn(C(=O)OC(C)(C)C)c3)n2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The InChIKey is ZVFPPQQUEQAJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-16-12-17(8-9-18(16)13-27-22(32)34-24(2,3)4)20-10-11-26-21(30-20)29-19-14-28-31(15-19)23(33)35-25(5,6)7/h8-12,14-15H,13H2,1-7H3,(H,27,32)(H,26,29,30).
What are the key properties of tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 118139481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).