About N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide
N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide (PubChem CID 155309662) has the molecular formula C25H23N9O2
and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide |
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| PubChem CID | 155309662 |
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| Molecular Formula | C25H23N9O2 |
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| Molecular Weight | 481.52 g/mol |
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| Exact Mass | 481.20 |
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| IUPAC Name | N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)n(C)n1 |
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| InChI | InChI=1S/C25H23N9O2/c1-5-19(35)31-18-12-17(34(4)32-18)22-20(21-23(26)28-13-29-24(21)33(22)3)15-6-8-16(9-7-15)36-25-27-11-10-14(2)30-25/h5-13H,1H2,2-4H3,(H2,26,28,29)(H,31,32,35) |
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| InChIKey | UCRCVKVIXZAULP-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 138.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.52 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide?
The IUPAC name of N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide (CID 155309662) is N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide?
The canonical SMILES for N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)n(C)n1.
What is the InChIKey of N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide?
The InChIKey is UCRCVKVIXZAULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-5-19(35)31-18-12-17(34(4)32-18)22-20(21-23(26)28-13-29-24(21)33(22)3)15-6-8-16(9-7-15)36-25-27-11-10-14(2)30-25/h5-13H,1H2,2-4H3,(H2,26,28,29)(H,31,32,35).
What are the key properties of N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide?
N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide has a molecular weight of 481.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 155309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).