About 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine (PubChem CID 90466375) has the molecular formula C29H26F3N7
and a molecular weight of 529.57 g/mol. Its IUPAC name is 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine.
Molecular Properties
| Compound Name | 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine |
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| PubChem CID | 90466375 |
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| Molecular Formula | C29H26F3N7 |
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| Molecular Weight | 529.57 g/mol |
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| Exact Mass | 529.22 |
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| IUPAC Name | 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine |
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| SMILES | Cc1cc2[nH]c(-c3cc(CN4CCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C29H26F3N7/c1-18-11-25-26(15-24(18)38-28-34-8-6-23(37-28)20-5-4-7-33-16-20)36-27(35-25)21-12-19(17-39-9-2-3-10-39)13-22(14-21)29(30,31)32/h4-8,11-16H,2-3,9-10,17H2,1H3,(H,35,36)(H,34,37,38) |
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| InChIKey | ZPDCUDNUZVKPPD-UHFFFAOYSA-N |
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| XLogP | 6.75 |
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| TPSA | 82.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 529.57 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine (CID 90466375) is 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cc(CN4CCCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
The InChIKey is ZPDCUDNUZVKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7/c1-18-11-25-26(15-24(18)38-28-34-8-6-23(37-28)20-5-4-7-33-16-20)36-27(35-25)21-12-19(17-39-9-2-3-10-39)13-22(14-21)29(30,31)32/h4-8,11-16H,2-3,9-10,17H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine has a molecular weight of 529.57 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine is sourced from PubChem (CID 90466375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).