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

C21H27N5O4S — CID 59743327

IUPAC4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)
InChIKeyQTUUSRHXDAHSAU-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.34
Rot. Bonds8

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

4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 59743327) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID59743327
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25)
InChIKeyQTUUSRHXDAHSAU-UHFFFAOYSA-N
XLogP2.34
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.34
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 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 59743327) is 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is QTUUSRHXDAHSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-31(28,29)13-3-12-30-19-5-2-4-18-17(19)14-23-26(18)20-10-11-22-21(25-20)24-15-6-8-16(27)9-7-15/h2,4-5,10-11,14-16,27H,3,6-9,12-13H2,1H3,(H,22,24,25).
What are the key properties of 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 445.55 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 59743327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).