3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one

C21H20N8O2S — CID 170573802

About 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one

3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 170573802) has the molecular formula C21H20N8O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one
• PubChem CID: 170573802
• Molecular Formula: C21H20N8O2S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one
• SMILES: CN1CCC(O)(c2cncc(-c3csc(-c4ccnc(Nc5ccnn5C)n4)n3)c2)C1=O
• InChI: InChI=1S/C21H20N8O2S/c1-28-8-5-21(31,19(28)30)14-9-13(10-22-11-14)16-12-32-18(25-16)15-3-6-23-20(26-15)27-17-4-7-24-29(17)2/h3-4,6-7,9-12,31H,5,8H2,1-2H3,(H,23,26,27)
• InChIKey: ITUUBUWJVTYZPU-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one?

The IUPAC name of 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one (CID 170573802) is 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one is CN1CCC(O)(c2cncc(-c3csc(-c4ccnc(Nc5ccnn5C)n4)n3)c2)C1=O.

What is the InChIKey of 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one?

The InChIKey is ITUUBUWJVTYZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2S/c1-28-8-5-21(31,19(28)30)14-9-13(10-22-11-14)16-12-32-18(25-16)15-3-6-23-20(26-15)27-17-4-7-24-29(17)2/h3-4,6-7,9-12,31H,5,8H2,1-2H3,(H,23,26,27).

What are the key properties of 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one?

3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 448.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 170573802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).