About N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309134) has the molecular formula C27H22FN7O2
and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide |
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| PubChem CID | 155309134 |
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| Molecular Formula | C27H22FN7O2 |
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| Molecular Weight | 495.52 g/mol |
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| Exact Mass | 495.18 |
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| IUPAC Name | N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide |
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| SMILES | C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)cc3)c3c(N)ncnc3n2C)cc1 |
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| InChI | InChI=1S/C27H22FN7O2/c1-15(2)26(36)34-19-8-4-17(5-9-19)23-21(22-24(29)32-14-33-25(22)35(23)3)16-6-10-20(11-7-16)37-27-30-12-18(28)13-31-27/h4-14H,1H2,2-3H3,(H,34,36)(H2,29,32,33) |
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| InChIKey | NDNLACDGTLKUGE-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 120.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 495.52 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309134) is N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(F)cn4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is NDNLACDGTLKUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2/c1-15(2)26(36)34-19-8-4-17(5-9-19)23-21(22-24(29)32-14-33-25(22)35(23)3)16-6-10-20(11-7-16)37-27-30-12-18(28)13-31-27/h4-14H,1H2,2-3H3,(H,34,36)(H2,29,32,33).
What are the key properties of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 495.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).