About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118860084) has the molecular formula C27H31F2N7O
and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine |
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| PubChem CID | 118860084 |
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| Molecular Formula | C27H31F2N7O |
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| Molecular Weight | 507.59 g/mol |
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| Exact Mass | 507.26 |
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| IUPAC Name | 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine |
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| SMILES | Cc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C |
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| InChI | InChI=1S/C27H31F2N7O/c1-16(2)36-17(3)32-26-21(28)11-19(12-23(26)36)25-22(29)14-31-27(34-25)33-24-6-5-18(13-30-24)15-37-20-7-9-35(4)10-8-20/h5-6,11-14,16,20H,7-10,15H2,1-4H3,(H,30,31,33,34) |
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| InChIKey | GLRHQODIHHQXBX-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 80.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.59 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine (CID 118860084) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(COC5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is GLRHQODIHHQXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-16(2)36-17(3)32-26-21(28)11-19(12-23(26)36)25-22(29)14-31-27(34-25)33-24-6-5-18(13-30-24)15-37-20-7-9-35(4)10-8-20/h5-6,11-14,16,20H,7-10,15H2,1-4H3,(H,30,31,33,34).
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 507.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1-methylpiperidin-4-yl)oxymethyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118860084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).