About N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155308718) has the molecular formula C28H26N8O2
and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide |
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| PubChem CID | 155308718 |
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| Molecular Formula | C28H26N8O2 |
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| Molecular Weight | 506.57 g/mol |
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| Exact Mass | 506.22 |
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| IUPAC Name | N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncccn4)c(N(C)C)c3)c3c(N)ncnc3n2C)cc1 |
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| InChI | InChI=1S/C28H26N8O2/c1-5-22(37)34-19-10-7-17(8-11-19)25-23(24-26(29)32-16-33-27(24)36(25)4)18-9-12-21(20(15-18)35(2)3)38-28-30-13-6-14-31-28/h5-16H,1H2,2-4H3,(H,34,37)(H2,29,32,33) |
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| InChIKey | KXFZYNWIEIOHFR-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 124.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.57 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155308718) is N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncccn4)c(N(C)C)c3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The InChIKey is KXFZYNWIEIOHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-5-22(37)34-19-10-7-17(8-11-19)25-23(24-26(29)32-16-33-27(24)36(25)4)18-9-12-21(20(15-18)35(2)3)38-28-30-13-6-14-31-28/h5-16H,1H2,2-4H3,(H,34,37)(H2,29,32,33).
What are the key properties of N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 506.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[3-(dimethylamino)-4-pyrimidin-2-yloxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155308718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).