2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol

C25H34N4O4S — CID 59743571

IUPAC2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C25H34N4O4S/c1-25(2,30)18-8-10-19(11-9-18)27-24-26-14-12-23(28-24)29-15-13-20-21(29)6-4-7-22(20)33-16-5-17-34(3,31)32/h4,6-7,12-15,18-19,30H,5,8-11,16-17H2,1-3H3,(H,26,27,28)
InChIKeyLZFPDJIWDHUHJG-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.98
Rot. Bonds9

About 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 59743571) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
PubChem CID59743571
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C25H34N4O4S/c1-25(2,30)18-8-10-19(11-9-18)27-24-26-14-12-23(28-24)29-15-13-20-21(29)6-4-7-22(20)33-16-5-17-34(3,31)32/h4,6-7,12-15,18-19,30H,5,8-11,16-17H2,1-3H3,(H,26,27,28)
InChIKeyLZFPDJIWDHUHJG-UHFFFAOYSA-N
XLogP3.98
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol (CID 59743571) is 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2nccc(-n3ccc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1.
What is the InChIKey of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is LZFPDJIWDHUHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-25(2,30)18-8-10-19(11-9-18)27-24-26-14-12-23(28-24)29-15-13-20-21(29)6-4-7-22(20)33-16-5-17-34(3,31)32/h4,6-7,12-15,18-19,30H,5,8-11,16-17H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 486.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 59743571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).