4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol

C21H21FN4OS — CID 137396174

IUPAC4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol
SMILESNc1ncc(-c2ccc(-c3cccnc3OC3CCC(S)CC3)cc2F)cn1
InChIInChI=1S/C21H21FN4OS/c22-19-10-13(3-8-17(19)14-11-25-21(23)26-12-14)18-2-1-9-24-20(18)27-15-4-6-16(28)7-5-15/h1-3,8-12,15-16,28H,4-7H2,(H2,23,25,26)
InChIKeyKKQWCWMPJGDADS-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.55
Rot. Bonds4

About 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol

4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol (PubChem CID 137396174) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol
PubChem CID137396174
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol
SMILESNc1ncc(-c2ccc(-c3cccnc3OC3CCC(S)CC3)cc2F)cn1
InChIInChI=1S/C21H21FN4OS/c22-19-10-13(3-8-17(19)14-11-25-21(23)26-12-14)18-2-1-9-24-20(18)27-15-4-6-16(28)7-5-15/h1-3,8-12,15-16,28H,4-7H2,(H2,23,25,26)
InChIKeyKKQWCWMPJGDADS-UHFFFAOYSA-N
XLogP4.55
TPSA73.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol?
The IUPAC name of 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol (CID 137396174) is 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol.
What is the SMILES notation for 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol?
The canonical SMILES for 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol is Nc1ncc(-c2ccc(-c3cccnc3OC3CCC(S)CC3)cc2F)cn1.
What is the InChIKey of 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol?
The InChIKey is KKQWCWMPJGDADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-19-10-13(3-8-17(19)14-11-25-21(23)26-12-14)18-2-1-9-24-20(18)27-15-4-6-16(28)7-5-15/h1-3,8-12,15-16,28H,4-7H2,(H2,23,25,26).
What are the key properties of 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol?
4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol has a molecular weight of 396.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]cyclohexane-1-thiol is sourced from PubChem (CID 137396174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).