About (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile
(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile (PubChem CID 71245847) has the molecular formula C25H19ClN6O2
and a molecular weight of 470.92 g/mol. Its IUPAC name is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile |
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| PubChem CID | 71245847 |
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| Molecular Formula | C25H19ClN6O2 |
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| Molecular Weight | 470.92 g/mol |
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| Exact Mass | 470.13 |
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| IUPAC Name | (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-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)N1CC(O)C1 |
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| InChI | InChI=1S/C25H19ClN6O2/c26-18-6-4-16(5-7-18)21-13-32(24-22(21)23(28)29-14-30-24)19-3-1-2-15(9-19)8-17(10-27)25(34)31-11-20(33)12-31/h1-9,13-14,20,33H,11-12H2,(H2,28,29,30)/b17-8- |
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| InChIKey | HTOFXDNHZBWRGW-IUXPMGMMSA-N |
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| XLogP | 3.43 |
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| TPSA | 121.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 470.92 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile (CID 71245847) is (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N1CC(O)C1.
What is the InChIKey of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is HTOFXDNHZBWRGW-IUXPMGMMSA-N. The full InChI is InChI=1S/C25H19ClN6O2/c26-18-6-4-16(5-7-18)21-13-32(24-22(21)23(28)29-14-30-24)19-3-1-2-15(9-19)8-17(10-27)25(34)31-11-20(33)12-31/h1-9,13-14,20,33H,11-12H2,(H2,28,29,30)/b17-8-.
What are the key properties of (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 470.92 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 71245847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).