About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 59813212) has the molecular formula C28H25FN6O2
and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide |
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| PubChem CID | 59813212 |
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| Molecular Formula | C28H25FN6O2 |
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| Molecular Weight | 496.55 g/mol |
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| Exact Mass | 496.20 |
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| IUPAC Name | N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide |
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| SMILES | CN1CCN(c2ccc(NC(=O)c3cccc4cc(Oc5ncnc6[nH]ccc56)ccc34)cc2F)CC1 |
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| InChI | InChI=1S/C28H25FN6O2/c1-34-11-13-35(14-12-34)25-8-5-19(16-24(25)29)33-27(36)22-4-2-3-18-15-20(6-7-21(18)22)37-28-23-9-10-30-26(23)31-17-32-28/h2-10,15-17H,11-14H2,1H3,(H,33,36)(H,30,31,32) |
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| InChIKey | AAMLDCLVFQIFMD-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 86.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.55 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (CID 59813212) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is CN1CCN(c2ccc(NC(=O)c3cccc4cc(Oc5ncnc6[nH]ccc56)ccc34)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is AAMLDCLVFQIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-34-11-13-35(14-12-34)25-8-5-19(16-24(25)29)33-27(36)22-4-2-3-18-15-20(6-7-21(18)22)37-28-23-9-10-30-26(23)31-17-32-28/h2-10,15-17H,11-14H2,1H3,(H,33,36)(H,30,31,32).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 59813212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).