About 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one (PubChem CID 66631964) has the molecular formula C28H28F2N8O2
and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one.
Molecular Properties
| Compound Name | 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one |
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| PubChem CID | 66631964 |
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| Molecular Formula | C28H28F2N8O2 |
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| Molecular Weight | 546.58 g/mol |
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| Exact Mass | 546.23 |
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| IUPAC Name | 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one |
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| SMILES | Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cnc(N)nc1 |
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| InChI | InChI=1S/C28H28F2N8O2/c1-16-26(25-20(30)10-18(29)11-22(25)36-27(16)38-5-3-2-4-24(38)39)35-21-12-23(37-6-8-40-9-7-37)32-15-19(21)17-13-33-28(31)34-14-17/h10-15H,2-9H2,1H3,(H2,31,33,34)(H,32,35,36) |
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| InChIKey | TWGMMXGDRYEUAP-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 122.39 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.58 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
The IUPAC name of 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one (CID 66631964) is 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
The canonical SMILES for 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one is Cc1c(N2CCCCC2=O)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cnc(N)nc1.
What is the InChIKey of 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
The InChIKey is TWGMMXGDRYEUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-16-26(25-20(30)10-18(29)11-22(25)36-27(16)38-5-3-2-4-24(38)39)35-21-12-23(37-6-8-40-9-7-37)32-15-19(21)17-13-33-28(31)34-14-17/h10-15H,2-9H2,1H3,(H2,31,33,34)(H,32,35,36).
What are the key properties of 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one has a molecular weight of 546.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one is sourced from PubChem (CID 66631964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).