About 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine
2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine (PubChem CID 66632170) has the molecular formula C29H28F2N4O3S
and a molecular weight of 550.63 g/mol. Its IUPAC name is 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine.
Molecular Properties
| Compound Name | 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine |
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| PubChem CID | 66632170 |
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| Molecular Formula | C29H28F2N4O3S |
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| Molecular Weight | 550.63 g/mol |
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| Exact Mass | 550.19 |
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| IUPAC Name | 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine |
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| SMILES | Cc1c(C2CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C29H28F2N4O3S/c1-17-28(19-3-4-19)34-25-14-20(30)13-23(31)27(25)29(17)33-24-15-26(35-9-11-38-12-10-35)32-16-22(24)18-5-7-21(8-6-18)39(2,36)37/h5-8,13-16,19H,3-4,9-12H2,1-2H3,(H,32,33,34) |
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| InChIKey | FQNZJGUELKCKOJ-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 84.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.63 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine?
The IUPAC name of 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine (CID 66632170) is 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine.
What is the SMILES notation for 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine?
The canonical SMILES for 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine is Cc1c(C2CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine?
The InChIKey is FQNZJGUELKCKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3S/c1-17-28(19-3-4-19)34-25-14-20(30)13-23(31)27(25)29(17)33-24-15-26(35-9-11-38-12-10-35)32-16-22(24)18-5-7-21(8-6-18)39(2,36)37/h5-8,13-16,19H,3-4,9-12H2,1-2H3,(H,32,33,34).
What are the key properties of 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine?
2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine has a molecular weight of 550.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 66632170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).