3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C24H23N7O3 — CID 170326952

About 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326952) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• PubChem CID: 170326952
• Molecular Formula: C24H23N7O3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• SMILES: C[C@H](Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)c1ccncc1
• InChI: InChI=1S/C24H23N7O3/c1-15(16-6-10-25-11-7-16)27-23-26-12-8-19(29-23)17-4-3-5-18(28-17)20-14-21(34-30-20)24(33)9-13-31(2)22(24)32/h3-8,10-12,14-15,33H,9,13H2,1-2H3,(H,26,27,29)/t15-,24?/m0/s1
• InChIKey: UILBUCGVLNUSAW-FZADBTJQSA-N
• XLogP: 2.81
• TPSA: 130.16 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	457.49
LogP ≤ 5	2.81
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-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The IUPAC name of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326952) is 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

What is the SMILES notation for 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The canonical SMILES for 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is C[C@H](Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)c1ccncc1.

What is the InChIKey of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The InChIKey is UILBUCGVLNUSAW-FZADBTJQSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-15(16-6-10-25-11-7-16)27-23-26-12-8-19(29-23)17-4-3-5-18(28-17)20-14-21(34-30-20)24(33)9-13-31(2)22(24)32/h3-8,10-12,14-15,33H,9,13H2,1-2H3,(H,26,27,29)/t15-,24?/m0/s1.

What are the key properties of 3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 457.49 g/mol, XLogP of 2.81, 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-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).