(2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine

C26H26F2N4O — CID 58804165

IUPAC(2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ncc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)C[C@H](C)O1
InChIInChI=1S/C26H26F2N4O/c1-16-14-32(15-17(2)33-16)26-29-12-20(13-30-26)18-6-8-19(9-7-18)23-10-11-24(31-23)25-21(27)4-3-5-22(25)28/h3-9,12-13,16-17,23H,10-11,14-15H2,1-2H3/t16-,17+,23?
InChIKeyCYZPGCVDLQEDMW-NWMVZANLSA-N
MW448.52 g/mol
LogP5.36
Rot. Bonds4

About (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine

(2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine (PubChem CID 58804165) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
PubChem CID58804165
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2ncc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)C[C@H](C)O1
InChIInChI=1S/C26H26F2N4O/c1-16-14-32(15-17(2)33-16)26-29-12-20(13-30-26)18-6-8-19(9-7-18)23-10-11-24(31-23)25-21(27)4-3-5-22(25)28/h3-9,12-13,16-17,23H,10-11,14-15H2,1-2H3/t16-,17+,23?
InChIKeyCYZPGCVDLQEDMW-NWMVZANLSA-N
XLogP5.36
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine (CID 58804165) is (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2ncc(-c3ccc(C4CCC(c5c(F)cccc5F)=N4)cc3)cn2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The InChIKey is CYZPGCVDLQEDMW-NWMVZANLSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-16-14-32(15-17(2)33-16)26-29-12-20(13-30-26)18-6-8-19(9-7-18)23-10-11-24(31-23)25-21(27)4-3-5-22(25)28/h3-9,12-13,16-17,23H,10-11,14-15H2,1-2H3/t16-,17+,23?.
What are the key properties of (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine?
(2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine has a molecular weight of 448.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyrimidin-2-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 58804165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).