5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine

C25H25ClN6OS — CID 91137049

IUPAC5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
SMILESCC(C)=CCOc1ccc(-c2cc(CCCc3cnc(N)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIInChI=1S/C25H25ClN6OS/c1-16(2)8-11-33-18-6-7-20(21(26)13-18)22-12-17(4-3-5-19-14-30-25(27)34-19)31-24(32-22)23-15-28-9-10-29-23/h6-10,12-15H,3-5,11H2,1-2H3,(H2,27,30)
InChIKeyXUSGRAXGINLDGK-UHFFFAOYSA-N
MW493.04 g/mol
LogP5.81
Rot. Bonds9

About 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine

5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 91137049) has the molecular formula C25H25ClN6OS and a molecular weight of 493.04 g/mol. Its IUPAC name is 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
PubChem CID91137049
Molecular FormulaC25H25ClN6OS
Molecular Weight493.04 g/mol
Exact Mass492.15
IUPAC Name5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
SMILESCC(C)=CCOc1ccc(-c2cc(CCCc3cnc(N)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIInChI=1S/C25H25ClN6OS/c1-16(2)8-11-33-18-6-7-20(21(26)13-18)22-12-17(4-3-5-19-14-30-25(27)34-19)31-24(32-22)23-15-28-9-10-29-23/h6-10,12-15H,3-5,11H2,1-2H3,(H2,27,30)
InChIKeyXUSGRAXGINLDGK-UHFFFAOYSA-N
XLogP5.81
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine (CID 91137049) is 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine is CC(C)=CCOc1ccc(-c2cc(CCCc3cnc(N)s3)nc(-c3cnccn3)n2)c(Cl)c1.
What is the InChIKey of 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
The InChIKey is XUSGRAXGINLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6OS/c1-16(2)8-11-33-18-6-7-20(21(26)13-18)22-12-17(4-3-5-19-14-30-25(27)34-19)31-24(32-22)23-15-28-9-10-29-23/h6-10,12-15H,3-5,11H2,1-2H3,(H2,27,30).
What are the key properties of 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 493.04 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[2-chloro-4-(3-methylbut-2-enoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 91137049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).