About N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 77313025) has the molecular formula C23H24ClN7O2
and a molecular weight of 465.95 g/mol. Its IUPAC name is N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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| PubChem CID | 77313025 |
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| Molecular Formula | C23H24ClN7O2 |
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| Molecular Weight | 465.95 g/mol |
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| Exact Mass | 465.17 |
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| IUPAC Name | N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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| SMILES | COc1cccc(-n2ncc3c(NN=Cc4ccc(OCCN(C)C)cc4Cl)ncnc32)c1 |
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| InChI | InChI=1S/C23H24ClN7O2/c1-30(2)9-10-33-19-8-7-16(21(24)12-19)13-27-29-22-20-14-28-31(23(20)26-15-25-22)17-5-4-6-18(11-17)32-3/h4-8,11-15H,9-10H2,1-3H3,(H,25,26,29) |
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| InChIKey | PWCYOOCDQPIGGW-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 89.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 465.95 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 77313025) is N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2ncc3c(NN=Cc4ccc(OCCN(C)C)cc4Cl)ncnc32)c1.
What is the InChIKey of N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PWCYOOCDQPIGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-30(2)9-10-33-19-8-7-16(21(24)12-19)13-27-29-22-20-14-28-31(23(20)26-15-25-22)17-5-4-6-18(11-17)32-3/h4-8,11-15H,9-10H2,1-3H3,(H,25,26,29).
What are the key properties of N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 465.95 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 77313025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).