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

C24H33N5O4S — CID 59743407

IUPAC2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nccc(-n3ncc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C24H33N5O4S/c1-24(2,30)17-8-10-18(11-9-17)27-23-25-13-12-22(28-23)29-20-6-4-7-21(19(20)16-26-29)33-14-5-15-34(3,31)32/h4,6-7,12-13,16-18,30H,5,8-11,14-15H2,1-3H3,(H,25,27,28)
InChIKeyMSNLSSCFMUKCNV-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.37
Rot. Bonds9

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

2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 59743407) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
PubChem CID59743407
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2nccc(-n3ncc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1
InChIInChI=1S/C24H33N5O4S/c1-24(2,30)17-8-10-18(11-9-17)27-23-25-13-12-22(28-23)29-20-6-4-7-21(19(20)16-26-29)33-14-5-15-34(3,31)32/h4,6-7,12-13,16-18,30H,5,8-11,14-15H2,1-3H3,(H,25,27,28)
InChIKeyMSNLSSCFMUKCNV-UHFFFAOYSA-N
XLogP3.37
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol (CID 59743407) is 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2nccc(-n3ncc4c(OCCCS(C)(=O)=O)cccc43)n2)CC1.
What is the InChIKey of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is MSNLSSCFMUKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-24(2,30)17-8-10-18(11-9-17)27-23-25-13-12-22(28-23)29-20-6-4-7-21(19(20)16-26-29)33-14-5-15-34(3,31)32/h4,6-7,12-13,16-18,30H,5,8-11,14-15H2,1-3H3,(H,25,27,28).
What are the key properties of 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 487.63 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 59743407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).