About 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67501168) has the molecular formula C35H33N7O2
and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
Molecular Properties
| Compound Name | 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide |
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| PubChem CID | 67501168 |
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| Molecular Formula | C35H33N7O2 |
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| Molecular Weight | 583.70 g/mol |
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| Exact Mass | 583.27 |
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| IUPAC Name | 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide |
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| SMILES | CC(C)c1nn(-c2ccc(C(N)=O)c(Nc3ccc(N4CCOCC4)cc3)c2)c2nccc(-c3cnc4ccccc4c3)c12 |
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| InChI | InChI=1S/C35H33N7O2/c1-22(2)33-32-28(24-19-23-5-3-4-6-30(23)38-21-24)13-14-37-35(32)42(40-33)27-11-12-29(34(36)43)31(20-27)39-25-7-9-26(10-8-25)41-15-17-44-18-16-41/h3-14,19-22,39H,15-18H2,1-2H3,(H2,36,43) |
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| InChIKey | USMQTTFMQJKDEF-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 111.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.70 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67501168) is 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(Nc3ccc(N4CCOCC4)cc3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is USMQTTFMQJKDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O2/c1-22(2)33-32-28(24-19-23-5-3-4-6-30(23)38-21-24)13-14-37-35(32)42(40-33)27-11-12-29(34(36)43)31(20-27)39-25-7-9-26(10-8-25)41-15-17-44-18-16-41/h3-14,19-22,39H,15-18H2,1-2H3,(H2,36,43).
What are the key properties of 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 583.70 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67501168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).