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

C21H19N9O3 — CID 170385783

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

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170385783) has the molecular formula C21H19N9O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• PubChem CID: 170385783
• Molecular Formula: C21H19N9O3
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.16
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• SMILES: Cc1cnnc(Nc2nccc(-c3cccc(-c4cc([C@]5(O)CCN(C)C5=O)on4)n3)n2)n1
• InChI: InChI=1S/C21H19N9O3/c1-12-11-23-28-20(24-12)27-19-22-8-6-15(26-19)13-4-3-5-14(25-13)16-10-17(33-29-16)21(32)7-9-30(2)18(21)31/h3-6,8,10-11,32H,7,9H2,1-2H3,(H,22,24,26,27,28)/t21-/m1/s1
• InChIKey: VACKMYFKUVWHKP-OAQYLSRUSA-N
• XLogP: 1.48
• TPSA: 155.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170385783) is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

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

The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is Cc1cnnc(Nc2nccc(-c3cccc(-c4cc([C@]5(O)CCN(C)C5=O)on4)n3)n2)n1.

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

The InChIKey is VACKMYFKUVWHKP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N9O3/c1-12-11-23-28-20(24-12)27-19-22-8-6-15(26-19)13-4-3-5-14(25-13)16-10-17(33-29-16)21(32)7-9-30(2)18(21)31/h3-6,8,10-11,32H,7,9H2,1-2H3,(H,22,24,26,27,28)/t21-/m1/s1.

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

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 445.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(5-methyl-1,2,4-triazin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170385783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).