About tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate
tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 22060712) has the molecular formula C26H31FN6O4
and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate |
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| PubChem CID | 22060712 |
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| Molecular Formula | C26H31FN6O4 |
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| Molecular Weight | 510.57 g/mol |
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| Exact Mass | 510.24 |
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| IUPAC Name | tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(NC(=O)OC(C)(C)C)c3)n2)c1 |
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| InChI | InChI=1S/C26H31FN6O4/c1-25(2,3)36-23(34)31-18-11-7-9-16(13-18)29-21-20(27)15-28-22(33-21)30-17-10-8-12-19(14-17)32-24(35)37-26(4,5)6/h7-15H,1-6H3,(H,31,34)(H,32,35)(H2,28,29,30,33) |
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| InChIKey | CZLJYVUHEWILGO-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 126.50 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.57 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate (CID 22060712) is tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(NC(=O)OC(C)(C)C)c3)n2)c1.
What is the InChIKey of tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is CZLJYVUHEWILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-25(2,3)36-23(34)31-18-11-7-9-16(13-18)29-21-20(27)15-28-22(33-21)30-17-10-8-12-19(14-17)32-24(35)37-26(4,5)6/h7-15H,1-6H3,(H,31,34)(H,32,35)(H2,28,29,30,33).
What are the key properties of tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 510.57 g/mol, XLogP of 6.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 22060712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).