(E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

C22H21FN6O2 — CID 162502127

IUPAC(E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nc(-c4ncco4)ncc3F)C[C@@H]12
InChIInChI=1S/C22H21FN6O2/c23-18-11-27-20(22-26-8-9-31-22)28-21(18)29-12-16-15(17(16)13-29)5-7-25-19(30)4-3-14-2-1-6-24-10-14/h1-4,6,8-11,15-17H,5,7,12-13H2,(H,25,30)/b4-3+/t15?,16-,17+
InChIKeyUJEJUWMCUUPHLT-WWDSTUENSA-N
MW420.45 g/mol
LogP2.57
Rot. Bonds7

About (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162502127) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID162502127
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name(E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nc(-c4ncco4)ncc3F)C[C@@H]12
InChIInChI=1S/C22H21FN6O2/c23-18-11-27-20(22-26-8-9-31-22)28-21(18)29-12-16-15(17(16)13-29)5-7-25-19(30)4-3-14-2-1-6-24-10-14/h1-4,6,8-11,15-17H,5,7,12-13H2,(H,25,30)/b4-3+/t15?,16-,17+
InChIKeyUJEJUWMCUUPHLT-WWDSTUENSA-N
XLogP2.57
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162502127) is (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nc(-c4ncco4)ncc3F)C[C@@H]12.
What is the InChIKey of (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is UJEJUWMCUUPHLT-WWDSTUENSA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-18-11-27-20(22-26-8-9-31-22)28-21(18)29-12-16-15(17(16)13-29)5-7-25-19(30)4-3-14-2-1-6-24-10-14/h1-4,6,8-11,15-17H,5,7,12-13H2,(H,25,30)/b4-3+/t15?,16-,17+.
What are the key properties of (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 420.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1S,5R)-3-[5-fluoro-2-(1,3-oxazol-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162502127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).