About N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970418) has the molecular formula C30H31ClF3N5
and a molecular weight of 554.06 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine |
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| PubChem CID | 58970418 |
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| Molecular Formula | C30H31ClF3N5 |
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| Molecular Weight | 554.06 g/mol |
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| Exact Mass | 553.22 |
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| IUPAC Name | N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine |
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| SMILES | CCC1CCCCN1Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1 |
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| InChI | InChI=1S/C30H31ClF3N5/c1-2-22-9-5-6-17-39(22)19-27-37-26-18-21(28-24(30(32,33)34)10-7-15-35-28)12-13-23(26)29(38-27)36-16-14-20-8-3-4-11-25(20)31/h3-4,7-8,10-13,15,18,22H,2,5-6,9,14,16-17,19H2,1H3,(H,36,37,38) |
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| InChIKey | YUOKEZCHAWLFQN-UHFFFAOYSA-N |
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| XLogP | 7.78 |
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| TPSA | 53.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 554.06 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970418) is N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCC1CCCCN1Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is YUOKEZCHAWLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5/c1-2-22-9-5-6-17-39(22)19-27-37-26-18-21(28-24(30(32,33)34)10-7-15-35-28)12-13-23(26)29(38-27)36-16-14-20-8-3-4-11-25(20)31/h3-4,7-8,10-13,15,18,22H,2,5-6,9,14,16-17,19H2,1H3,(H,36,37,38).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 554.06 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-[(2-ethylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).