About [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 59631374) has the molecular formula C29H29F2N7O2
and a molecular weight of 545.59 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]-pyridin-3-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]-pyridin-3-ylmethanone |
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| PubChem CID | 59631374 |
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| Molecular Formula | C29H29F2N7O2 |
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| Molecular Weight | 545.59 g/mol |
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| Exact Mass | 545.24 |
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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]-pyridin-3-ylmethanone |
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| SMILES | Cc1c(N2CCN(C(=O)c3cccnc3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C29H29F2N7O2/c1-19-27(34-22-15-23(18-33-17-22)36-9-11-40-12-10-36)26-24(31)13-21(30)14-25(26)35-28(19)37-5-7-38(8-6-37)29(39)20-3-2-4-32-16-20/h2-4,13-18H,5-12H2,1H3,(H,34,35) |
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| InChIKey | AUXLQDNULJAFTN-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 86.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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 | 545.59 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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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]-pyridin-3-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]-pyridin-3-ylmethanone (CID 59631374) is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-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]-pyridin-3-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]-pyridin-3-ylmethanone is Cc1c(N2CCN(C(=O)c3cccnc3)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]-pyridin-3-ylmethanone?
The InChIKey is AUXLQDNULJAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-19-27(34-22-15-23(18-33-17-22)36-9-11-40-12-10-36)26-24(31)13-21(30)14-25(26)35-28(19)37-5-7-38(8-6-37)29(39)20-3-2-4-32-16-20/h2-4,13-18H,5-12H2,1H3,(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]-pyridin-3-ylmethanone?
[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 545.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 59631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).