2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C19H13F2N5O3 — CID 118341343

IUPAC2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3c(F)cncc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C19H13F2N5O3/c20-11-6-22-7-12(21)15(11)17-25-13-8-23-19(29)16(13)18(26-17)24-10-3-1-9(2-4-10)5-14(27)28/h1-4,6-7H,5,8H2,(H,23,29)(H,27,28)(H,24,25,26)
InChIKeyMKTIIXXSSGYIRI-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.43
Rot. Bonds5

About 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 118341343) has the molecular formula C19H13F2N5O3 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID118341343
Molecular FormulaC19H13F2N5O3
Molecular Weight397.34 g/mol
Exact Mass397.10
IUPAC Name2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3c(F)cncc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C19H13F2N5O3/c20-11-6-22-7-12(21)15(11)17-25-13-8-23-19(29)16(13)18(26-17)24-10-3-1-9(2-4-10)5-14(27)28/h1-4,6-7H,5,8H2,(H,23,29)(H,27,28)(H,24,25,26)
InChIKeyMKTIIXXSSGYIRI-UHFFFAOYSA-N
XLogP2.43
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 118341343) is 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3c(F)cncc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is MKTIIXXSSGYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O3/c20-11-6-22-7-12(21)15(11)17-25-13-8-23-19(29)16(13)18(26-17)24-10-3-1-9(2-4-10)5-14(27)28/h1-4,6-7H,5,8H2,(H,23,29)(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 397.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 118341343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).