About N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555686) has the molecular formula C28H29F3N6O2
and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 146555686 |
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| Molecular Formula | C28H29F3N6O2 |
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| Molecular Weight | 538.57 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccc(Oc2ncnc3ccn(C)c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H29F3N6O2/c1-18-4-7-21(39-27-25-23(32-17-33-27)8-9-36(25)3)15-24(18)34-26(38)19-5-6-20(22(14-19)28(29,30)31)16-37-12-10-35(2)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,34,38) |
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| InChIKey | KDBNSLZRRASLBI-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 75.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 538.57 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555686) is N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2ncnc3ccn(C)c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KDBNSLZRRASLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-18-4-7-21(39-27-25-23(32-17-33-27)8-9-36(25)3)15-24(18)34-26(38)19-5-6-20(22(14-19)28(29,30)31)16-37-12-10-35(2)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,34,38).
What are the key properties of N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 538.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).