(3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C22H22N8O4 — CID 170326992

About (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170326992) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
• PubChem CID: 170326992
• Molecular Formula: C22H22N8O4
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.18
• IUPAC Name: (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
• SMILES: COc1cc(-c2cc([C@]3(O)CCN(C)C3=O)on2)nc(-c2ccnc(Nc3cnn(C)c3)n2)c1
• InChI: InChI=1S/C22H22N8O4/c1-29-7-5-22(32,20(29)31)19-10-18(28-34-19)17-9-14(33-3)8-16(26-17)15-4-6-23-21(27-15)25-13-11-24-30(2)12-13/h4,6,8-12,32H,5,7H2,1-3H3,(H,23,25,27)/t22-/m1/s1
• InChIKey: ULJOPLYWALGYKI-JOCHJYFZSA-N
• XLogP: 1.73
• TPSA: 144.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170326992) is (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is COc1cc(-c2cc([C@]3(O)CCN(C)C3=O)on2)nc(-c2ccnc(Nc3cnn(C)c3)n2)c1.

What is the InChIKey of (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

The InChIKey is ULJOPLYWALGYKI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-29-7-5-22(32,20(29)31)19-10-18(28-34-19)17-9-14(33-3)8-16(26-17)15-4-6-23-21(27-15)25-13-11-24-30(2)12-13/h4,6,8-12,32H,5,7H2,1-3H3,(H,23,25,27)/t22-/m1/s1.

What are the key properties of (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?

(3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 462.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[3-[4-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).