3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C23H22N8O3 — CID 170326541

About 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326541) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170326541
• Molecular Formula: C23H22N8O3
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.18
• IUPAC Name: 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn6c5CCC6)n4)n3)on2)C1=O
• InChI: InChI=1S/C23H22N8O3/c1-30-11-8-23(33,21(30)32)20-12-19(34-29-20)16-5-2-4-14(26-16)15-7-9-24-22(27-15)28-17-13-25-31-10-3-6-18(17)31/h2,4-5,7,9,12-13,33H,3,6,8,10-11H2,1H3,(H,24,27,28)
• InChIKey: AHVZIIKWVXKCHE-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326541) is 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn6c5CCC6)n4)n3)on2)C1=O.

What is the InChIKey of 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is AHVZIIKWVXKCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-30-11-8-23(33,21(30)32)20-12-19(34-29-20)16-5-2-4-14(26-16)15-7-9-24-22(27-15)28-17-13-25-31-10-3-6-18(17)31/h2,4-5,7,9,12-13,33H,3,6,8,10-11H2,1H3,(H,24,27,28).

What are the key properties of 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 458.48 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).