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

C20H19N9O3 — CID 170380706

About (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methyl-1,2,4-triazol-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-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170380706) has the molecular formula C20H19N9O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methyl-1,2,4-triazol-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-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• PubChem CID: 170380706
• Molecular Formula: C20H19N9O3
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.16
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5ncn(C)n5)n4)n3)no2)C1=O
• InChI: InChI=1S/C20H19N9O3/c1-28-9-7-20(31,17(28)30)16-10-15(27-32-16)13-5-3-4-12(23-13)14-6-8-21-18(24-14)25-19-22-11-29(2)26-19/h3-6,8,10-11,31H,7,9H2,1-2H3,(H,21,24,25,26)/t20-/m1/s1
• InChIKey: XBILBIUVFAUPCS-HXUWFJFHSA-N
• XLogP: 1.12
• TPSA: 147.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	1.12
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-[(1-methyl-1,2,4-triazol-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-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170380706) is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methyl-1,2,4-triazol-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-[(1-methyl-1,2,4-triazol-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-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(Nc5ncn(C)n5)n4)n3)no2)C1=O.

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

The InChIKey is XBILBIUVFAUPCS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N9O3/c1-28-9-7-20(31,17(28)30)16-10-15(27-32-16)13-5-3-4-12(23-13)14-6-8-21-18(24-14)25-19-22-11-29(2)26-19/h3-6,8,10-11,31H,7,9H2,1-2H3,(H,21,24,25,26)/t20-/m1/s1.

What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(1-methyl-1,2,4-triazol-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-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 433.43 g/mol, XLogP of 1.12, 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-[(1-methyl-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170380706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).