4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile

C23H18N8O3 — CID 170380608

About 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile

4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 170380608) has the molecular formula C23H18N8O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 170380608
• Molecular Formula: C23H18N8O3
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.15
• IUPAC Name: 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile
• SMILES: CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5ccncc5C#N)n4)n3)no2)C1=O
• InChI: InChI=1S/C23H18N8O3/c1-31-10-7-23(33,21(31)32)20-11-19(30-34-20)17-4-2-3-16(27-17)18-6-9-26-22(29-18)28-15-5-8-25-13-14(15)12-24/h2-6,8-9,11,13,33H,7,10H2,1H3,(H,25,26,28,29)/t23-/m1/s1
• InChIKey: LCLGBCBXCBYYPK-HSZRJFAPSA-N
• XLogP: 2.25
• TPSA: 153.95 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	454.45
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile (CID 170380608) is 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile is CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5ccncc5C#N)n4)n3)no2)C1=O.

What is the InChIKey of 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?

The InChIKey is LCLGBCBXCBYYPK-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18N8O3/c1-31-10-7-23(33,21(31)32)20-11-19(30-34-20)17-4-2-3-16(27-17)18-6-9-26-22(29-18)28-15-5-8-25-13-14(15)12-24/h2-6,8-9,11,13,33H,7,10H2,1H3,(H,25,26,28,29)/t23-/m1/s1.

What are the key properties of 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile?

4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 454.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 170380608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).