About 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (PubChem CID 67341470) has the molecular formula C27H22F3N7O
and a molecular weight of 517.52 g/mol. Its IUPAC name is 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.
Molecular Properties
| Compound Name | 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine |
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| PubChem CID | 67341470 |
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| Molecular Formula | C27H22F3N7O |
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| Molecular Weight | 517.52 g/mol |
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| Exact Mass | 517.18 |
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| IUPAC Name | 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine |
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| SMILES | CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)ncn1 |
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| InChI | InChI=1S/C27H22F3N7O/c1-16-8-9-20-19(10-12-33-25(20)36-17-5-3-6-18(13-17)38-27(28,29)30)24(16)37-26-21(7-4-11-32-26)22-14-23(31-2)35-15-34-22/h3-15H,1-2H3,(H,32,37)(H,33,36)(H,31,34,35) |
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| InChIKey | KVCPRYWMYWAZPA-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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| TPSA | 96.88 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.52 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (CID 67341470) is 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4cccc(OC(F)(F)F)c4)nccc23)ncn1.
What is the InChIKey of 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The InChIKey is KVCPRYWMYWAZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c1-16-8-9-20-19(10-12-33-25(20)36-17-5-3-6-18(13-17)38-27(28,29)30)24(16)37-26-21(7-4-11-32-26)22-14-23(31-2)35-15-34-22/h3-15H,1-2H3,(H,32,37)(H,33,36)(H,31,34,35).
What are the key properties of 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine has a molecular weight of 517.52 g/mol, XLogP of 6.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 67341470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).