2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C20H16F2N4O3 — CID 123472318

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1
InChIInChI=1S/C20H16F2N4O3/c21-12-2-1-3-13(22)16(12)18-25-14-9-23-20(29)17(14)19(26-18)24-11-6-4-10(5-7-11)8-15(27)28/h1-7,20,23,29H,8-9H2,(H,27,28)(H,24,25,26)
InChIKeyYTIYSNFUPUMOCB-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 123472318) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID123472318
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1
InChIInChI=1S/C20H16F2N4O3/c21-12-2-1-3-13(22)16(12)18-25-14-9-23-20(29)17(14)19(26-18)24-11-6-4-10(5-7-11)8-15(27)28/h1-7,20,23,29H,8-9H2,(H,27,28)(H,24,25,26)
InChIKeyYTIYSNFUPUMOCB-UHFFFAOYSA-N
XLogP2.89
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624844
2-[4-[[2-[2-Fluoro-6-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341353
2-[4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341370
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 118341397
Methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
CID 118341753
2-[4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 118347889
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 118347891
2-[4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoic acid
CID 118347921
Ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 118348099
4-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid
CID 118348225
(2S)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 122507123
2-Amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 122507126

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 123472318) is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is YTIYSNFUPUMOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c21-12-2-1-3-13(22)16(12)18-25-14-9-23-20(29)17(14)19(26-18)24-11-6-4-10(5-7-11)8-15(27)28/h1-7,20,23,29H,8-9H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 398.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 123472318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).