1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C18H19FN4O2 — CID 91139005

IUPAC1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(-c3ccccc3F)nc(N3CCOCC3)c2C1
InChIInChI=1S/C18H19FN4O2/c1-12(24)23-10-14-16(11-23)20-17(13-4-2-3-5-15(13)19)21-18(14)22-6-8-25-9-7-22/h2-5H,6-11H2,1H3
InChIKeyDVTGGBWNSWRGRB-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.98
Rot. Bonds2

About 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 91139005) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID91139005
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(-c3ccccc3F)nc(N3CCOCC3)c2C1
InChIInChI=1S/C18H19FN4O2/c1-12(24)23-10-14-16(11-23)20-17(13-4-2-3-5-15(13)19)21-18(14)22-6-8-25-9-7-22/h2-5H,6-11H2,1H3
InChIKeyDVTGGBWNSWRGRB-UHFFFAOYSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 91139005) is 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2nc(-c3ccccc3F)nc(N3CCOCC3)c2C1.
What is the InChIKey of 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is DVTGGBWNSWRGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-12(24)23-10-14-16(11-23)20-17(13-4-2-3-5-15(13)19)21-18(14)22-6-8-25-9-7-22/h2-5H,6-11H2,1H3.
What are the key properties of 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 342.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 91139005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).