US20250019387, Example 187
1-[(3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
Molecular Identity
US20250019387, Example 187
1-[(3R)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID: 168261406
2D Structure
Properties
C35H33F3N6O2
Molecular Formula
626.70
Molecular Weight
g/mol
626.2617
Exact Mass
Da
5.8
XLogP
Above Lipinski threshold
74.7
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
10
H-Bond Acceptors
1190
Complexity
SMILES
Canonical SMILES
SMILES: CN(C1CCN(C1)C(=O)C=C)C2=NC(=NC3=C(C(=NC=C32)C4=CC=CC5=C4C(=C(C=C5)F)C#C)F)OCC67CCCN6CC(C7)FIsomeric SMILES
SMILES: CN([C@@H]1CCN(C1)C(=O)C=C)C2=NC(=NC3=C(C(=NC=C32)C4=CC=CC5=C4C(=C(C=C5)F)C#C)F)OC[C@@]67CCCN6C[C@@H](C7)FSynonyms(8)
SCHEMBL25177813SCHEMBL30404112FMC-376BDBM713274EX-A15661US20250019387, Example 187(Method 1):1-((R)-3-((7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(((2R,7aS)-2-fluorohexahydro-1H-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)(methyl)amino)pyrrolidin-1-yl)prop-2-en-1-one2925468-57-9
Data from PubChem (NCBI)
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