About [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 146451375) has the molecular formula C29H28ClFN6O5S
and a molecular weight of 627.10 g/mol. Its IUPAC name is [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid |
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| PubChem CID | 146451375 |
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| Molecular Formula | C29H28ClFN6O5S |
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| Molecular Weight | 627.10 g/mol |
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| Exact Mass | 626.15 |
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| IUPAC Name | [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid |
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| SMILES | Cc1cc(NS(=O)(=O)c2ccccc2Cl)cc(F)c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)O)CC2)n1 |
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| InChI | InChI=1S/C29H28ClFN6O5S/c1-17-15-20(37-43(40,41)25-7-3-2-6-22(25)30)16-23(31)26(17)42-27-21(5-4-13-32-27)24-12-14-33-28(36-24)34-18-8-10-19(11-9-18)35-29(38)39/h2-7,12-16,18-19,35,37H,8-11H2,1H3,(H,38,39)(H,33,34,36) |
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| InChIKey | JTZPBAQIOGOTJB-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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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 | 627.10 |
| LogP ≤ 5 | 6.22 |
| 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-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 146451375) is [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is Cc1cc(NS(=O)(=O)c2ccccc2Cl)cc(F)c1Oc1ncccc1-c1ccnc(NC2CCC(NC(=O)O)CC2)n1.
What is the InChIKey of [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is JTZPBAQIOGOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O5S/c1-17-15-20(37-43(40,41)25-7-3-2-6-22(25)30)16-23(31)26(17)42-27-21(5-4-13-32-27)24-12-14-33-28(36-24)34-18-8-10-19(11-9-18)35-29(38)39/h2-7,12-16,18-19,35,37H,8-11H2,1H3,(H,38,39)(H,33,34,36).
What are the key properties of [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 627.10 g/mol, XLogP of 6.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[4-[(2-chlorophenyl)sulfonylamino]-2-fluoro-6-methylphenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 146451375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).