About N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107478) has the molecular formula C29H29F2N5O3
and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
Molecular Properties
| Compound Name | N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide |
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| PubChem CID | 118107478 |
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| Molecular Formula | C29H29F2N5O3 |
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| Molecular Weight | 533.58 g/mol |
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| Exact Mass | 533.22 |
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| IUPAC Name | N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide |
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| SMILES | C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1 |
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| InChI | InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-8-20(9-11-36)39-27-26(33-15-34-28(27)32)22-13-19(30)14-24(16(22)2)35-29(38)21-7-6-18(12-23(21)31)17-4-5-17/h3,6-7,12-15,17,20H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34) |
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| InChIKey | SQPBHMYMFCISEC-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 110.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107478) is N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1.
What is the InChIKey of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is SQPBHMYMFCISEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-8-20(9-11-36)39-27-26(33-15-34-28(27)32)22-13-19(30)14-24(16(22)2)35-29(38)21-7-6-18(12-23(21)31)17-4-5-17/h3,6-7,12-15,17,20H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34).
What are the key properties of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 533.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).