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

C22H18FN7O3 — CID 170377444

IUPAC3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5ccc(F)cn5)n4)n3)no2)C1=O
InChIInChI=1S/C22H18FN7O3/c1-30-10-8-22(32,20(30)31)18-11-17(29-33-18)15-4-2-3-14(26-15)16-7-9-24-21(27-16)28-19-6-5-13(23)12-25-19/h2-7,9,11-12,32H,8,10H2,1H3,(H,24,25,27,28)
InChIKeySLAFASLUGCLOCK-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.52
Rot. Bonds5

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

3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170377444) has the molecular formula C22H18FN7O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170377444
Molecular FormulaC22H18FN7O3
Molecular Weight447.43 g/mol
Exact Mass447.15
IUPAC Name3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5ccc(F)cn5)n4)n3)no2)C1=O
InChIInChI=1S/C22H18FN7O3/c1-30-10-8-22(32,20(30)31)18-11-17(29-33-18)15-4-2-3-14(26-15)16-7-9-24-21(27-16)28-19-6-5-13(23)12-25-19/h2-7,9,11-12,32H,8,10H2,1H3,(H,24,25,27,28)
InChIKeySLAFASLUGCLOCK-UHFFFAOYSA-N
XLogP2.52
TPSA130.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170377444) is 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5ccc(F)cn5)n4)n3)no2)C1=O.
What is the InChIKey of 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is SLAFASLUGCLOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3/c1-30-10-8-22(32,20(30)31)18-11-17(29-33-18)15-4-2-3-14(26-15)16-7-9-24-21(27-16)28-19-6-5-13(23)12-25-19/h2-7,9,11-12,32H,8,10H2,1H3,(H,24,25,27,28).
What are the key properties of 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 447.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170377444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).