(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

C23H22N6O3S — CID 170405260

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

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170405260) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 170405260
• Molecular Formula: C23H22N6O3S
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.15
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• SMILES: Cc1ncc(CNc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)o1
• InChI: InChI=1S/C23H22N6O3S/c1-14-25-11-17(32-14)12-26-22-24-8-6-18(28-22)19-13-33-20(27-19)15-4-3-5-16(10-15)23(31)7-9-29(2)21(23)30/h3-6,8,10-11,13,31H,7,9,12H2,1-2H3,(H,24,26,28)/t23-/m1/s1
• InChIKey: JXKRSLQFEFLQLV-HSZRJFAPSA-N
• XLogP: 3.23
• TPSA: 117.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170405260) is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

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

The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is Cc1ncc(CNc2nccc(-c3csc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)n3)n2)o1.

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

The InChIKey is JXKRSLQFEFLQLV-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-14-25-11-17(32-14)12-26-22-24-8-6-18(28-22)19-13-33-20(27-19)15-4-3-5-16(10-15)23(31)7-9-29(2)21(23)30/h3-6,8,10-11,13,31H,7,9,12H2,1-2H3,(H,24,26,28)/t23-/m1/s1.

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

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 462.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170405260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).