2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol

C27H37N5O3S — CID 50943752

IUPAC2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C27H37N5O3S/c1-27(2,33)19-7-9-20(10-8-19)29-26-28-15-11-25(30-26)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)36(3,34)35/h4-6,11,14-15,18-21,33H,7-10,12-13,16-17H2,1-3H3,(H,28,29,30)
InChIKeyCTUIRZICUURLJC-UHFFFAOYSA-N
MW511.69 g/mol
LogP4.18
Rot. Bonds6

About 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 50943752) has the molecular formula C27H37N5O3S and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
PubChem CID50943752
Molecular FormulaC27H37N5O3S
Molecular Weight511.69 g/mol
Exact Mass511.26
IUPAC Name2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIInChI=1S/C27H37N5O3S/c1-27(2,33)19-7-9-20(10-8-19)29-26-28-15-11-25(30-26)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)36(3,34)35/h4-6,11,14-15,18-21,33H,7-10,12-13,16-17H2,1-3H3,(H,28,29,30)
InChIKeyCTUIRZICUURLJC-UHFFFAOYSA-N
XLogP4.18
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol (CID 50943752) is 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1.
What is the InChIKey of 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is CTUIRZICUURLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3S/c1-27(2,33)19-7-9-20(10-8-19)29-26-28-15-11-25(30-26)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)36(3,34)35/h4-6,11,14-15,18-21,33H,7-10,12-13,16-17H2,1-3H3,(H,28,29,30).
What are the key properties of 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 511.69 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 50943752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).