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

C21H20N8O3 — CID 170573550

IUPAC(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[2H]c1cc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)no3)n2)nc(Nc2ccn(C)n2)n1
InChIInChI=1S/C21H20N8O3/c1-28-11-8-21(31,19(28)30)17-12-16(32-27-17)15-5-3-4-13(23-15)14-6-9-22-20(24-14)25-18-7-10-29(2)26-18/h3-7,9-10,12,31H,8,11H2,1-2H3,(H,22,24,25,26)/t21-/m1/s1/i9D
InChIKeyREPHTPRQXMMMPH-YDIINDANSA-N
MW433.45 g/mol
LogP1.72
Rot. Bonds5

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

(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170573550) has the molecular formula C21H20N8O3 and a molecular weight of 433.45 g/mol. Its IUPAC name is (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170573550
Molecular FormulaC21H20N8O3
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[2H]c1cc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)no3)n2)nc(Nc2ccn(C)n2)n1
InChIInChI=1S/C21H20N8O3/c1-28-11-8-21(31,19(28)30)17-12-16(32-27-17)15-5-3-4-13(23-15)14-6-9-22-20(24-14)25-18-7-10-29(2)26-18/h3-7,9-10,12,31H,8,11H2,1-2H3,(H,22,24,25,26)/t21-/m1/s1/i9D
InChIKeyREPHTPRQXMMMPH-YDIINDANSA-N
XLogP1.72
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170573550) is (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is [2H]c1cc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)no3)n2)nc(Nc2ccn(C)n2)n1.
What is the InChIKey of (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is REPHTPRQXMMMPH-YDIINDANSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-28-11-8-21(31,19(28)30)17-12-16(32-27-17)15-5-3-4-13(23-15)14-6-9-22-20(24-14)25-18-7-10-29(2)26-18/h3-7,9-10,12,31H,8,11H2,1-2H3,(H,22,24,25,26)/t21-/m1/s1/i9D.
What are the key properties of (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 433.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170573550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).