About [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866937) has the molecular formula C22H27ClN4O2S
and a molecular weight of 447.00 g/mol. Its IUPAC name is [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol.
Molecular Properties
| Compound Name | [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol |
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| PubChem CID | 176866937 |
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| Molecular Formula | C22H27ClN4O2S |
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| Molecular Weight | 447.00 g/mol |
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| Exact Mass | 446.15 |
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| IUPAC Name | [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol |
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| SMILES | C[S@@](=O)c1cnc(N2CC3CC(C2)C3c2ccc(Cl)cc2)nc1NC1(CO)CCC1 |
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| InChI | InChI=1S/C22H27ClN4O2S/c1-30(29)18-10-24-21(25-20(18)26-22(13-28)7-2-8-22)27-11-15-9-16(12-27)19(15)14-3-5-17(23)6-4-14/h3-6,10,15-16,19,28H,2,7-9,11-13H2,1H3,(H,24,25,26)/t15?,16?,19?,30-/m1/s1 |
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| InChIKey | FZPNNIPRYSACQI-PWIIYPRBSA-N |
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| XLogP | 3.43 |
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| TPSA | 78.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.00 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176866937) is [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol is C[S@@](=O)c1cnc(N2CC3CC(C2)C3c2ccc(Cl)cc2)nc1NC1(CO)CCC1.
What is the InChIKey of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is FZPNNIPRYSACQI-PWIIYPRBSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-30(29)18-10-24-21(25-20(18)26-22(13-28)7-2-8-22)27-11-15-9-16(12-27)19(15)14-3-5-17(23)6-4-14/h3-6,10,15-16,19,28H,2,7-9,11-13H2,1H3,(H,24,25,26)/t15?,16?,19?,30-/m1/s1.
What are the key properties of [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 447.00 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).