5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one

C26H29FN6O2 — CID 54673903

IUPAC5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one
SMILESCCC(CC)n1cc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)ccc1=O
InChIInChI=1S/C26H29FN6O2/c1-3-20(4-2)33-16-19(9-10-24(33)34)22-15-30-26(28)25(31-22)23-13-21(32-35-23)18-7-5-17(6-8-18)14-29-12-11-27/h5-10,13,15-16,20,29H,3-4,11-12,14H2,1-2H3,(H2,28,30)
InChIKeyRQBSUPMMDBBQRW-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.63
Rot. Bonds10

About 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one

5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one (PubChem CID 54673903) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one
PubChem CID54673903
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one
SMILESCCC(CC)n1cc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)ccc1=O
InChIInChI=1S/C26H29FN6O2/c1-3-20(4-2)33-16-19(9-10-24(33)34)22-15-30-26(28)25(31-22)23-13-21(32-35-23)18-7-5-17(6-8-18)14-29-12-11-27/h5-10,13,15-16,20,29H,3-4,11-12,14H2,1-2H3,(H2,28,30)
InChIKeyRQBSUPMMDBBQRW-UHFFFAOYSA-N
XLogP4.63
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
The IUPAC name of 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one (CID 54673903) is 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
The canonical SMILES for 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one is CCC(CC)n1cc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)ccc1=O.
What is the InChIKey of 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
The InChIKey is RQBSUPMMDBBQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-3-20(4-2)33-16-19(9-10-24(33)34)22-15-30-26(28)25(31-22)23-13-21(32-35-23)18-7-5-17(6-8-18)14-29-12-11-27/h5-10,13,15-16,20,29H,3-4,11-12,14H2,1-2H3,(H2,28,30).
What are the key properties of 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one?
5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one has a molecular weight of 476.56 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-pentan-3-ylpyridin-2-one is sourced from PubChem (CID 54673903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).