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

C21H22N6O3S — CID 156831987

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

(2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol (PubChem CID 156831987) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol.

Molecular Properties

• Compound Name: (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
• PubChem CID: 156831987
• Molecular Formula: C21H22N6O3S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol
• SMILES: CO[C@@H](CO)c1nc(N2CCOCC2)cc(-n2ccc(-c3cccc4ncsc34)n2)n1
• InChI: 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/t17-/m0/s1
• InChIKey: GKTAVXXYZSLSNS-KRWDZBQOSA-N
• XLogP: 2.46
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?

The IUPAC name of (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol (CID 156831987) is (2R)-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 (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?

The canonical SMILES for (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol is CO[C@@H](CO)c1nc(N2CCOCC2)cc(-n2ccc(-c3cccc4ncsc34)n2)n1.

What is the InChIKey of (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?

The InChIKey is GKTAVXXYZSLSNS-KRWDZBQOSA-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/t17-/m0/s1.

What are the key properties of (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol?

(2R)-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 (2R)-2-[4-[3-(1,3-benzothiazol-7-yl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-2-methoxyethanol is sourced from PubChem (CID 156831987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).