About N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide
N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide (PubChem CID 155308895) has the molecular formula C30H26N6O3
and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide.
Molecular Properties
| Compound Name | N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide |
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| PubChem CID | 155308895 |
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| Molecular Formula | C30H26N6O3 |
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| Molecular Weight | 518.58 g/mol |
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| Exact Mass | 518.21 |
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| IUPAC Name | N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide |
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| SMILES | CC#CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)c(OC)c3)c3c(N)ncnc3n2C)cc1 |
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| InChI | InChI=1S/C30H26N6O3/c1-5-7-24(37)35-21-13-10-19(11-14-21)28-26(27-29(31)32-17-33-30(27)36(28)3)20-12-15-22(23(16-20)38-4)39-25-9-6-8-18(2)34-25/h6,8-17H,1-4H3,(H,35,37)(H2,31,32,33) |
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| InChIKey | GXRBYKNMKFSHKW-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 117.18 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.58 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide?
The IUPAC name of N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide (CID 155308895) is N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)c(OC)c3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide?
The InChIKey is GXRBYKNMKFSHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-5-7-24(37)35-21-13-10-19(11-14-21)28-26(27-29(31)32-17-33-30(27)36(28)3)20-12-15-22(23(16-20)38-4)39-25-9-6-8-18(2)34-25/h6,8-17H,1-4H3,(H,35,37)(H2,31,32,33).
What are the key properties of N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide?
N-[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide has a molecular weight of 518.58 g/mol, XLogP of 5.35, 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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 155308895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).