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

C24H25N7O2S — CID 170573741

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

3-hydroxy-1-methyl-3-[3-[4-[2-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170573741) 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-[2-(1-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-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 170573741
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: 3-hydroxy-1-methyl-3-[3-[4-[2-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
• SMILES: CN1CCC(O)(c2cccc(-c3nc(-c4ccnc(NCCc5cn(C)cn5)n4)cs3)c2)C1=O
• InChI: InChI=1S/C24H25N7O2S/c1-30-13-18(27-15-30)6-9-25-23-26-10-7-19(29-23)20-14-34-21(28-20)16-4-3-5-17(12-16)24(33)8-11-31(2)22(24)32/h3-5,7,10,12-15,33H,6,8-9,11H2,1-2H3,(H,25,26,29)
• InChIKey: JOYAKCYVSMCOOA-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	2.70
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-[2-(1-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-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170573741) is 3-hydroxy-1-methyl-3-[3-[4-[2-[2-(1-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-[2-(1-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-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is CN1CCC(O)(c2cccc(-c3nc(-c4ccnc(NCCc5cn(C)cn5)n4)cs3)c2)C1=O.

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

The InChIKey is JOYAKCYVSMCOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-30-13-18(27-15-30)6-9-25-23-26-10-7-19(29-23)20-14-34-21(28-20)16-4-3-5-17(12-16)24(33)8-11-31(2)22(24)32/h3-5,7,10,12-15,33H,6,8-9,11H2,1-2H3,(H,25,26,29).

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

3-hydroxy-1-methyl-3-[3-[4-[2-[2-(1-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 2.70, 7 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-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170573741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).