About N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 155565137) has the molecular formula C28H33ClN8
and a molecular weight of 517.08 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine.
Molecular Properties
| Compound Name | N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine |
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| PubChem CID | 155565137 |
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| Molecular Formula | C28H33ClN8 |
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| Molecular Weight | 517.08 g/mol |
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| Exact Mass | 516.25 |
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| IUPAC Name | N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine |
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| SMILES | CCN1CCN(c2nc(C)cc(N(CCNc3ccnc4cc(Cl)ccc34)Cc3ccccn3)n2)CC1 |
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| InChI | InChI=1S/C28H33ClN8/c1-3-35-14-16-36(17-15-35)28-33-21(2)18-27(34-28)37(20-23-6-4-5-10-30-23)13-12-32-25-9-11-31-26-19-22(29)7-8-24(25)26/h4-11,18-19H,3,12-17,20H2,1-2H3,(H,31,32) |
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| InChIKey | NOBVDFVYCMQLEX-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 73.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.08 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 155565137) is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine is CCN1CCN(c2nc(C)cc(N(CCNc3ccnc4cc(Cl)ccc34)Cc3ccccn3)n2)CC1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is NOBVDFVYCMQLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8/c1-3-35-14-16-36(17-15-35)28-33-21(2)18-27(34-28)37(20-23-6-4-5-10-30-23)13-12-32-25-9-11-31-26-19-22(29)7-8-24(25)26/h4-11,18-19H,3,12-17,20H2,1-2H3,(H,31,32).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 517.08 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 155565137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).