5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine

C24H25ClFN5OS — CID 170082494

IUPAC5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine
SMILESCOc1nc(NSc2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C24H25ClFN5OS/c1-32-23-17(13-20(26)22(30-23)31-33-21-10-6-5-9-19(21)25)12-11-16-14-27-24(28-15-16)29-18-7-3-2-4-8-18/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/b12-11+
InChIKeyLSKJPWGJDIZTDV-VAWYXSNFSA-N
MW486.02 g/mol
LogP6.71
Rot. Bonds8

About 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine

5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine (PubChem CID 170082494) has the molecular formula C24H25ClFN5OS and a molecular weight of 486.02 g/mol. Its IUPAC name is 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine
PubChem CID170082494
Molecular FormulaC24H25ClFN5OS
Molecular Weight486.02 g/mol
Exact Mass485.15
IUPAC Name5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine
SMILESCOc1nc(NSc2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCCCC2)nc1
InChIInChI=1S/C24H25ClFN5OS/c1-32-23-17(13-20(26)22(30-23)31-33-21-10-6-5-9-19(21)25)12-11-16-14-27-24(28-15-16)29-18-7-3-2-4-8-18/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/b12-11+
InChIKeyLSKJPWGJDIZTDV-VAWYXSNFSA-N
XLogP6.71
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine (CID 170082494) is 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine is COc1nc(NSc2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCCCC2)nc1.
What is the InChIKey of 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine?
The InChIKey is LSKJPWGJDIZTDV-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25ClFN5OS/c1-32-23-17(13-20(26)22(30-23)31-33-21-10-6-5-9-19(21)25)12-11-16-14-27-24(28-15-16)29-18-7-3-2-4-8-18/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,30,31)(H,27,28,29)/b12-11+.
What are the key properties of 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine?
5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine has a molecular weight of 486.02 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]ethenyl]-N-cyclohexylpyrimidin-2-amine is sourced from PubChem (CID 170082494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).