About 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898974) has the molecular formula C33H30F3N7O2
and a molecular weight of 613.64 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 66898974 |
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| Molecular Formula | C33H30F3N7O2 |
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| Molecular Weight | 613.64 g/mol |
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| Exact Mass | 613.24 |
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| IUPAC Name | 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| SMILES | COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(N2CCNCC2)c1 |
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| InChI | InChI=1S/C33H30F3N7O2/c1-19-6-7-21(31(44)41-24-5-3-4-23(17-24)33(34,35)36)14-25(19)26-15-22-18-40-32(37)42-29(22)28(30(26)45-2)20-8-9-39-27(16-20)43-12-10-38-11-13-43/h3-9,14-18,38H,10-13H2,1-2H3,(H,41,44)(H2,37,40,42) |
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| InChIKey | KDDNBIITPARCIX-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 118.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.64 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898974) is 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(N2CCNCC2)c1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KDDNBIITPARCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-19-6-7-21(31(44)41-24-5-3-4-23(17-24)33(34,35)36)14-25(19)26-15-22-18-40-32(37)42-29(22)28(30(26)45-2)20-8-9-39-27(16-20)43-12-10-38-11-13-43/h3-9,14-18,38H,10-13H2,1-2H3,(H,41,44)(H2,37,40,42).
What are the key properties of 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 613.64 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(2-piperazin-1-yl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).