About tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166634660) has the molecular formula C30H34FN9O3
and a molecular weight of 587.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 166634660 |
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| Molecular Formula | C30H34FN9O3 |
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| Molecular Weight | 587.66 g/mol |
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| Exact Mass | 587.28 |
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| IUPAC Name | tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1 |
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| InChI | InChI=1S/C30H34FN9O3/c1-30(2,3)43-29(41)40-10-8-38(9-11-40)21-5-7-25(33-17-21)36-28-34-18-22(31)27(37-28)20-4-6-23-24(16-20)35-26(19-32-23)39-12-14-42-15-13-39/h4-7,16-19H,8-15H2,1-3H3,(H,33,34,36,37) |
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| InChIKey | QQKXRKKGSSNZKU-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 121.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 5 |
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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 | 587.66 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 166634660) is tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QQKXRKKGSSNZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O3/c1-30(2,3)43-29(41)40-10-8-38(9-11-40)21-5-7-25(33-17-21)36-28-34-18-22(31)27(37-28)20-4-6-23-24(16-20)35-26(19-32-23)39-12-14-42-15-13-39/h4-7,16-19H,8-15H2,1-3H3,(H,33,34,36,37).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 587.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166634660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).