About N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine
N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine (PubChem CID 91021691) has the molecular formula C28H28ClF2N5O
and a molecular weight of 524.02 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine.
Molecular Properties
| Compound Name | N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine |
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| PubChem CID | 91021691 |
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| Molecular Formula | C28H28ClF2N5O |
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| Molecular Weight | 524.02 g/mol |
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| Exact Mass | 523.20 |
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| IUPAC Name | N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine |
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| SMILES | Cc1c(-c2ccccn2)nc2cc(F)c(CC(C)C)c(F)c2c1Nc1cc(N2CCOCC2)cnc1Cl |
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| InChI | InChI=1S/C28H28ClF2N5O/c1-16(2)12-19-20(30)14-22-24(25(19)31)27(17(3)26(34-22)21-6-4-5-7-32-21)35-23-13-18(15-33-28(23)29)36-8-10-37-11-9-36/h4-7,13-16H,8-12H2,1-3H3,(H,34,35) |
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| InChIKey | UPBHXUQVTXWWSL-UHFFFAOYSA-N |
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| XLogP | 6.71 |
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| TPSA | 63.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.02 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine (CID 91021691) is N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)c(CC(C)C)c(F)c2c1Nc1cc(N2CCOCC2)cnc1Cl.
What is the InChIKey of N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is UPBHXUQVTXWWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O/c1-16(2)12-19-20(30)14-22-24(25(19)31)27(17(3)26(34-22)21-6-4-5-7-32-21)35-23-13-18(15-33-28(23)29)36-8-10-37-11-9-36/h4-7,13-16H,8-12H2,1-3H3,(H,34,35).
What are the key properties of N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine?
N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 524.02 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-6-(2-methylpropyl)-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 91021691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).