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

C23H21N7O2S — CID 170574205

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

3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170574205) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 170574205
• Molecular Formula: C23H21N7O2S
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.15
• IUPAC Name: 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• SMILES: Cc1cncnc1Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1
• InChI: InChI=1S/C23H21N7O2S/c1-14-11-24-13-26-19(14)29-22-25-8-6-17(28-22)18-12-33-20(27-18)15-4-3-5-16(10-15)23(32)7-9-30(2)21(23)31/h3-6,8,10-13,32H,7,9H2,1-2H3,(H,24,25,26,28,29)
• InChIKey: HPJSZVLFPQNQDX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 117.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170574205) is 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

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

The canonical SMILES for 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is Cc1cncnc1Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1.

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

The InChIKey is HPJSZVLFPQNQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-14-11-24-13-26-19(14)29-22-25-8-6-17(28-22)18-12-33-20(27-18)15-4-3-5-16(10-15)23(32)7-9-30(2)21(23)31/h3-6,8,10-13,32H,7,9H2,1-2H3,(H,24,25,26,28,29).

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

3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 459.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170574205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).