About [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone
[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 59631422) has the molecular formula C28H28F2N8O2
and a molecular weight of 546.58 g/mol. Its IUPAC name is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone.
Molecular Properties
| Compound Name | [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone |
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| PubChem CID | 59631422 |
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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 | [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone |
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| SMILES | Cc1c(N2CCN(C(=O)c3cnccn3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C28H28F2N8O2/c1-18-26(34-20-14-21(16-32-15-20)36-8-10-40-11-9-36)25-22(30)12-19(29)13-23(25)35-27(18)37-4-6-38(7-5-37)28(39)24-17-31-2-3-33-24/h2-3,12-17H,4-11H2,1H3,(H,34,35) |
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| InChIKey | ATXDYZAXXQVYCH-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 99.61 Ų |
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| H-Bond Donors | 1 |
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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 | 3.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone (CID 59631422) is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone is Cc1c(N2CCN(C(=O)c3cnccn3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.
What is the InChIKey of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is ATXDYZAXXQVYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-18-26(34-20-14-21(16-32-15-20)36-8-10-40-11-9-36)25-22(30)12-19(29)13-23(25)35-27(18)37-4-6-38(7-5-37)28(39)24-17-31-2-3-33-24/h2-3,12-17H,4-11H2,1H3,(H,34,35).
What are the key properties of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone?
[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 546.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 59631422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).