2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol

C21H22N6O3S — CID 170158861

IUPAC2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
SMILESCOC(CO)c1nc(N2CCOCC2)cc(-n2ccc(-c3cccc4ncsc34)n2)n1
InChIInChI=1S/C21H22N6O3S/c1-29-17(12-28)21-23-18(26-7-9-30-10-8-26)11-19(24-21)27-6-5-15(25-27)14-3-2-4-16-20(14)31-13-22-16/h2-6,11,13,17,28H,7-10,12H2,1H3
InChIKeyGKTAVXXYZSLSNS-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol

2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol (PubChem CID 170158861) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
PubChem CID170158861
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
SMILESCOC(CO)c1nc(N2CCOCC2)cc(-n2ccc(-c3cccc4ncsc34)n2)n1
InChIInChI=1S/C21H22N6O3S/c1-29-17(12-28)21-23-18(26-7-9-30-10-8-26)11-19(24-21)27-6-5-15(25-27)14-3-2-4-16-20(14)31-13-22-16/h2-6,11,13,17,28H,7-10,12H2,1H3
InChIKeyGKTAVXXYZSLSNS-UHFFFAOYSA-N
XLogP2.46
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol (CID 170158861) is 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol is COC(CO)c1nc(N2CCOCC2)cc(-n2ccc(-c3cccc4ncsc34)n2)n1.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?
The InChIKey is GKTAVXXYZSLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-29-17(12-28)21-23-18(26-7-9-30-10-8-26)11-19(24-21)27-6-5-15(25-27)14-3-2-4-16-20(14)31-13-22-16/h2-6,11,13,17,28H,7-10,12H2,1H3.
What are the key properties of 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?
2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol has a molecular weight of 438.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol is sourced from PubChem (CID 170158861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).