About N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59489611) has the molecular formula C34H36F3N5O
and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
Molecular Properties
| Compound Name | N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine |
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| PubChem CID | 59489611 |
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| Molecular Formula | C34H36F3N5O |
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| Molecular Weight | 587.69 g/mol |
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| Exact Mass | 587.29 |
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| IUPAC Name | N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine |
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| SMILES | COCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1 |
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| InChI | InChI=1S/C34H36F3N5O/c1-43-21-20-42-18-16-41(17-19-42)15-14-24-10-12-26(13-11-24)39-33-38-23-25-22-30(27-6-2-3-8-29(27)32(25)40-33)28-7-4-5-9-31(28)34(35,36)37/h2-13,23,30H,14-22H2,1H3,(H,38,39,40) |
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| InChIKey | KLZSONNSDBIJQH-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 53.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.69 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59489611) is N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COCCN1CCN(CCc2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3C(F)(F)F)C4)cc2)CC1.
What is the InChIKey of N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is KLZSONNSDBIJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O/c1-43-21-20-42-18-16-41(17-19-42)15-14-24-10-12-26(13-11-24)39-33-38-23-25-22-30(27-6-2-3-8-29(27)32(25)40-33)28-7-4-5-9-31(28)34(35,36)37/h2-13,23,30H,14-22H2,1H3,(H,38,39,40).
What are the key properties of N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 587.69 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59489611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).