About N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 24743301) has the molecular formula C30H30F3N7O2
and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide |
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| PubChem CID | 24743301 |
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| Molecular Formula | C30H30F3N7O2 |
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| Molecular Weight | 577.61 g/mol |
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| Exact Mass | 577.24 |
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| IUPAC Name | N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(N)ncn1 |
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| InChI | InChI=1S/C30H30F3N7O2/c1-18-5-6-21(15-25(18)39-28-24(4-3-9-35-28)26-16-27(34)37-17-36-26)38-29(41)19-12-20(30(31,32)33)14-23(13-19)42-22-7-10-40(2)11-8-22/h3-6,9,12-17,22H,7-8,10-11H2,1-2H3,(H,35,39)(H,38,41)(H2,34,36,37) |
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| InChIKey | DHFBBGFHSOICHK-UHFFFAOYSA-N |
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| XLogP | 5.92 |
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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 | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.61 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 24743301) is N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is DHFBBGFHSOICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-18-5-6-21(15-25(18)39-28-24(4-3-9-35-28)26-16-27(34)37-17-36-26)38-29(41)19-12-20(30(31,32)33)14-23(13-19)42-22-7-10-40(2)11-8-22/h3-6,9,12-17,22H,7-8,10-11H2,1-2H3,(H,35,39)(H,38,41)(H2,34,36,37).
What are the key properties of N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 577.61 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24743301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).