About tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate
tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate (PubChem CID 163381319) has the molecular formula C30H34F2N8O2
and a molecular weight of 576.65 g/mol. Its IUPAC name is tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate |
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| PubChem CID | 163381319 |
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| Molecular Formula | C30H34F2N8O2 |
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| Molecular Weight | 576.65 g/mol |
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| Exact Mass | 576.28 |
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| IUPAC Name | tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate |
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| SMILES | CC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc12 |
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| InChI | InChI=1S/C30H34F2N8O2/c1-18(36-29(41)42-30(2,3)4)21-8-9-33-27-22(21)14-19(15-23(27)31)26-24(32)17-35-28(38-26)37-25-7-6-20(16-34-25)40-12-10-39(5)11-13-40/h6-9,14-18H,10-13H2,1-5H3,(H,36,41)(H,34,35,37,38) |
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| InChIKey | BOBAFNHUMQXGOA-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 108.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.65 |
| LogP ≤ 5 | 5.45 |
| 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 N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate (CID 163381319) is tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc12.
What is the InChIKey of tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate?
The InChIKey is BOBAFNHUMQXGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-18(36-29(41)42-30(2,3)4)21-8-9-33-27-22(21)14-19(15-23(27)31)26-24(32)17-35-28(38-26)37-25-7-6-20(16-34-25)40-12-10-39(5)11-13-40/h6-9,14-18H,10-13H2,1-5H3,(H,36,41)(H,34,35,37,38).
What are the key properties of tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate?
tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]quinolin-4-yl]ethyl]carbamate is sourced from PubChem (CID 163381319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).