About 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile
3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile (PubChem CID 154657879) has the molecular formula C30H25ClN6O2
and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile.
Molecular Properties
| Compound Name | 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile |
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| PubChem CID | 154657879 |
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| Molecular Formula | C30H25ClN6O2 |
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| Molecular Weight | 537.02 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile |
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| SMILES | Cc1c(C#N)cccc1-c1nc(N)c(OCc2cccc(C(C)(C)O)n2)nc1-c1cc(Cl)c2ncccc2c1 |
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| InChI | InChI=1S/C30H25ClN6O2/c1-17-19(15-32)7-4-10-22(17)27-26(20-13-18-8-6-12-34-25(18)23(31)14-20)37-29(28(33)36-27)39-16-21-9-5-11-24(35-21)30(2,3)38/h4-14,38H,16H2,1-3H3,(H2,33,36) |
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| InChIKey | FWBUEFLTBHAHDS-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 130.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.02 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile (CID 154657879) is 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(OCc2cccc(C(C)(C)O)n2)nc1-c1cc(Cl)c2ncccc2c1.
What is the InChIKey of 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile?
The InChIKey is FWBUEFLTBHAHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O2/c1-17-19(15-32)7-4-10-22(17)27-26(20-13-18-8-6-12-34-25(18)23(31)14-20)37-29(28(33)36-27)39-16-21-9-5-11-24(35-21)30(2,3)38/h4-14,38H,16H2,1-3H3,(H2,33,36).
What are the key properties of 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile?
3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile has a molecular weight of 537.02 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-3-(8-chloroquinolin-6-yl)-5-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methoxy]pyrazin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 154657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).