About [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
[6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 66838937) has the molecular formula C27H30ClF3N6O2
and a molecular weight of 563.02 g/mol. Its IUPAC name is [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol |
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| PubChem CID | 66838937 |
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| Molecular Formula | C27H30ClF3N6O2 |
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| Molecular Weight | 563.02 g/mol |
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| Exact Mass | 562.21 |
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| IUPAC Name | [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol |
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| SMILES | CC1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2ccc(Cl)cc2)nc(N2CCOCC2C)n1 |
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| InChI | InChI=1S/C27H30ClF3N6O2/c1-17-14-35(25-22(27(29,30)31)11-19(15-38)13-32-25)7-8-36(17)24-12-23(20-3-5-21(28)6-4-20)33-26(34-24)37-9-10-39-16-18(37)2/h3-6,11-13,17-18,38H,7-10,14-16H2,1-2H3 |
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| InChIKey | DAXFSJJRZFPOSL-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 77.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.02 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 66838937) is [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is CC1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1cc(-c2ccc(Cl)cc2)nc(N2CCOCC2C)n1.
What is the InChIKey of [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is DAXFSJJRZFPOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N6O2/c1-17-14-35(25-22(27(29,30)31)11-19(15-38)13-32-25)7-8-36(17)24-12-23(20-3-5-21(28)6-4-20)33-26(34-24)37-9-10-39-16-18(37)2/h3-6,11-13,17-18,38H,7-10,14-16H2,1-2H3.
What are the key properties of [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
[6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 563.02 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[6-(4-chlorophenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 66838937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).