About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 150471679) has the molecular formula C32H34FN7O
and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine |
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| PubChem CID | 150471679 |
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| Molecular Formula | C32H34FN7O |
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| Molecular Weight | 551.67 g/mol |
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| Exact Mass | 551.28 |
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| IUPAC Name | N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine |
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| SMILES | COc1cc(Nc2ncc(-c3ccc(F)nc3)c(-c3cn(C)c4ccccc34)n2)ccc1N1CCC(N(C)C)CC1 |
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| InChI | InChI=1S/C32H34FN7O/c1-38(2)23-13-15-40(16-14-23)28-11-10-22(17-29(28)41-4)36-32-35-19-25(21-9-12-30(33)34-18-21)31(37-32)26-20-39(3)27-8-6-5-7-24(26)27/h5-12,17-20,23H,13-16H2,1-4H3,(H,35,36,37) |
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| InChIKey | HRXSCWNWVJKDRT-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 71.34 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.67 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 150471679) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is COc1cc(Nc2ncc(-c3ccc(F)nc3)c(-c3cn(C)c4ccccc34)n2)ccc1N1CCC(N(C)C)CC1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is HRXSCWNWVJKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O/c1-38(2)23-13-15-40(16-14-23)28-11-10-22(17-29(28)41-4)36-32-35-19-25(21-9-12-30(33)34-18-21)31(37-32)26-20-39(3)27-8-6-5-7-24(26)27/h5-12,17-20,23H,13-16H2,1-4H3,(H,35,36,37).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine?
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 551.67 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-5-(6-fluoro-3-pyridinyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 150471679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).