About N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970394) has the molecular formula C29H29ClF3N5
and a molecular weight of 540.03 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine |
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| PubChem CID | 58970394 |
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| Molecular Formula | C29H29ClF3N5 |
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| Molecular Weight | 540.03 g/mol |
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| Exact Mass | 539.21 |
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| IUPAC Name | N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine |
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| SMILES | CC1CCCCN1Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1 |
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| InChI | InChI=1S/C29H29ClF3N5/c1-19-7-4-5-16-38(19)18-26-36-25-17-21(27-23(29(31,32)33)9-6-14-34-27)11-12-22(25)28(37-26)35-15-13-20-8-2-3-10-24(20)30/h2-3,6,8-12,14,17,19H,4-5,7,13,15-16,18H2,1H3,(H,35,36,37) |
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| InChIKey | UTTKDWYYORCYDV-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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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 | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.03 |
| LogP ≤ 5 | 7.39 |
| 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-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970394) is N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CC1CCCCN1Cc1nc(NCCc2ccccc2Cl)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is UTTKDWYYORCYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5/c1-19-7-4-5-16-38(19)18-26-36-25-17-21(27-23(29(31,32)33)9-6-14-34-27)11-12-22(25)28(37-26)35-15-13-20-8-2-3-10-24(20)30/h2-3,6,8-12,14,17,19H,4-5,7,13,15-16,18H2,1H3,(H,35,36,37).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-chlorophenyl)ethyl]-2-[(2-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 540.03 g/mol, XLogP of 7.39, 7 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-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).