6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C24H21FN6S — CID 70978791

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21FN6S/c1-14(16-4-6-20(25)19(8-16)18-11-27-31(3)12-18)28-24-10-22(29-15(2)30-24)17-5-7-21-23(9-17)32-13-26-21/h4-14H,1-3H3,(H,28,29,30)
InChIKeyXGDFECABCHFGLH-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.77
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70978791) has the molecular formula C24H21FN6S and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70978791
Molecular FormulaC24H21FN6S
Molecular Weight444.54 g/mol
Exact Mass444.15
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21FN6S/c1-14(16-4-6-20(25)19(8-16)18-11-27-31(3)12-18)28-24-10-22(29-15(2)30-24)17-5-7-21-23(9-17)32-13-26-21/h4-14H,1-3H3,(H,28,29,30)
InChIKeyXGDFECABCHFGLH-UHFFFAOYSA-N
XLogP5.77
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70978791) is 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is XGDFECABCHFGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6S/c1-14(16-4-6-20(25)19(8-16)18-11-27-31(3)12-18)28-24-10-22(29-15(2)30-24)17-5-7-21-23(9-17)32-13-26-21/h4-14H,1-3H3,(H,28,29,30).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 444.54 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70978791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).