About (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile
(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile (PubChem CID 67205965) has the molecular formula C25H19ClN6O
and a molecular weight of 454.92 g/mol. Its IUPAC name is (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile |
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| PubChem CID | 67205965 |
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| Molecular Formula | C25H19ClN6O |
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| Molecular Weight | 454.92 g/mol |
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| Exact Mass | 454.13 |
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| IUPAC Name | (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile |
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| SMILES | N#C/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1 |
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| InChI | InChI=1S/C25H19ClN6O/c26-19-7-5-17(6-8-19)21-14-32(24-22(21)23(28)29-15-30-24)20-4-1-3-16(12-20)11-18(13-27)25(33)31-9-2-10-31/h1,3-8,11-12,14-15H,2,9-10H2,(H2,28,29,30)/b18-11+ |
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| InChIKey | LEQFDZQGIRPRQW-WOJGMQOQSA-N |
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| XLogP | 4.46 |
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| TPSA | 100.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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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 | 454.92 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile (CID 67205965) is (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CCC1.
What is the InChIKey of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is LEQFDZQGIRPRQW-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H19ClN6O/c26-19-7-5-17(6-8-19)21-14-32(24-22(21)23(28)29-15-30-24)20-4-1-3-16(12-20)11-18(13-27)25(33)31-9-2-10-31/h1,3-8,11-12,14-15H,2,9-10H2,(H2,28,29,30)/b18-11+.
What are the key properties of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 454.92 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(azetidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 67205965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).