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

C22H21FN8O3 — CID 170326327

IUPAC3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCF)c5)n4)n3)no2)C1=O
InChIInChI=1S/C22H21FN8O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H,24,26,28)
InChIKeyJPLVVNTUZMPOJP-UHFFFAOYSA-N
MW464.46 g/mol
LogP2.15
Rot. Bonds7

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

3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326327) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170326327
Molecular FormulaC22H21FN8O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCF)c5)n4)n3)no2)C1=O
InChIInChI=1S/C22H21FN8O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H,24,26,28)
InChIKeyJPLVVNTUZMPOJP-UHFFFAOYSA-N
XLogP2.15
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]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-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326327) is 3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]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-[[1-(2-fluoroethyl)pyrazol-4-yl]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-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cc(-c3cccc(-c4ccnc(Nc5cnn(CCF)c5)n4)n3)no2)C1=O.
What is the InChIKey of 3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is JPLVVNTUZMPOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-30-9-6-22(33,20(30)32)19-11-18(29-34-19)16-4-2-3-15(27-16)17-5-8-24-21(28-17)26-14-12-25-31(13-14)10-7-23/h2-5,8,11-13,33H,6-7,9-10H2,1H3,(H,24,26,28).
What are the key properties of 3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 464.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).