About [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
[4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 146451530) has the molecular formula C28H25Cl2FN6O5S
and a molecular weight of 647.52 g/mol. Its IUPAC name is [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid |
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| PubChem CID | 146451530 |
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| Molecular Formula | C28H25Cl2FN6O5S |
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| Molecular Weight | 647.52 g/mol |
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| Exact Mass | 646.10 |
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| IUPAC Name | [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid |
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| SMILES | O=C(O)NC1CCC(Nc2nccc(-c3cccnc3Oc3c(F)cc(NS(=O)(=O)c4ccccc4Cl)cc3Cl)n2)CC1 |
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| InChI | InChI=1S/C28H25Cl2FN6O5S/c29-20-5-1-2-6-24(20)43(40,41)37-18-14-21(30)25(22(31)15-18)42-26-19(4-3-12-32-26)23-11-13-33-27(36-23)34-16-7-9-17(10-8-16)35-28(38)39/h1-6,11-17,35,37H,7-10H2,(H,38,39)(H,33,34,36) |
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| InChIKey | NMYXCNKHQKPMMG-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 155.43 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 647.52 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 146451530) is [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(Nc2nccc(-c3cccnc3Oc3c(F)cc(NS(=O)(=O)c4ccccc4Cl)cc3Cl)n2)CC1.
What is the InChIKey of [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is NMYXCNKHQKPMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN6O5S/c29-20-5-1-2-6-24(20)43(40,41)37-18-14-21(30)25(22(31)15-18)42-26-19(4-3-12-32-26)23-11-13-33-27(36-23)34-16-7-9-17(10-8-16)35-28(38)39/h1-6,11-17,35,37H,7-10H2,(H,38,39)(H,33,34,36).
What are the key properties of [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 647.52 g/mol, XLogP of 6.57, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 146451530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).