(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid

C23H23F2N3O3 — CID 10002628

IUPAC(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid
SMILESCCCC[C@H](Nc1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)ncn1)C(=O)O
InChIInChI=1S/C23H23F2N3O3/c1-2-3-4-20(23(29)30)28-22-12-21(26-14-27-22)16-5-7-19(8-6-16)31-13-15-9-17(24)11-18(25)10-15/h5-12,14,20H,2-4,13H2,1H3,(H,29,30)(H,26,27,28)/t20-/m0/s1
InChIKeyBAXFDSRVKTZJDJ-FQEVSTJZSA-N
MW427.45 g/mol
LogP5.06
Rot. Bonds10

About (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid

(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 10002628) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid
PubChem CID10002628
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid
SMILESCCCC[C@H](Nc1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)ncn1)C(=O)O
InChIInChI=1S/C23H23F2N3O3/c1-2-3-4-20(23(29)30)28-22-12-21(26-14-27-22)16-5-7-19(8-6-16)31-13-15-9-17(24)11-18(25)10-15/h5-12,14,20H,2-4,13H2,1H3,(H,29,30)(H,26,27,28)/t20-/m0/s1
InChIKeyBAXFDSRVKTZJDJ-FQEVSTJZSA-N
XLogP5.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid (CID 10002628) is (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid is CCCC[C@H](Nc1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)ncn1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid?
The InChIKey is BAXFDSRVKTZJDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-2-3-4-20(23(29)30)28-22-12-21(26-14-27-22)16-5-7-19(8-6-16)31-13-15-9-17(24)11-18(25)10-15/h5-12,14,20H,2-4,13H2,1H3,(H,29,30)(H,26,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid?
(2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 10002628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).