3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

C24H25N7O2S — CID 170574034

About 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170574034) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 170574034
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• SMILES: CC(Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1)c1cncn1C
• InChI: InChI=1S/C24H25N7O2S/c1-15(20-12-25-14-31(20)3)27-23-26-9-7-18(29-23)19-13-34-21(28-19)16-5-4-6-17(11-16)24(33)8-10-30(2)22(24)32/h4-7,9,11-15,33H,8,10H2,1-3H3,(H,26,27,29)
• InChIKey: YDEMRRIQVCXDFF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	3.22
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-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?

The IUPAC name of 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170574034) is 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]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-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is CC(Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1)c1cncn1C.

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

The InChIKey is YDEMRRIQVCXDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-15(20-12-25-14-31(20)3)27-23-26-9-7-18(29-23)19-13-34-21(28-19)16-5-4-6-17(11-16)24(33)8-10-30(2)22(24)32/h4-7,9,11-15,33H,8,10H2,1-3H3,(H,26,27,29).

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

3-hydroxy-1-methyl-3-[3-[4-[2-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 475.58 g/mol, XLogP of 3.22, 6 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-[1-(3-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170574034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).