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

C12H15ClN4O2 — CID 86663167

IUPAC1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C12H15ClN4O2/c1-8(18)17-6-9-10(7-17)14-12(13)15-11(9)16-2-4-19-5-3-16/h2-7H2,1H3
InChIKeySISQAWRNIMHDNW-UHFFFAOYSA-N
MW282.73 g/mol
LogP0.83
Rot. Bonds1

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

1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 86663167) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID86663167
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C12H15ClN4O2/c1-8(18)17-6-9-10(7-17)14-12(13)15-11(9)16-2-4-19-5-3-16/h2-7H2,1H3
InChIKeySISQAWRNIMHDNW-UHFFFAOYSA-N
XLogP0.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 86663167) is 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is CC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1.
What is the InChIKey of 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is SISQAWRNIMHDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-8(18)17-6-9-10(7-17)14-12(13)15-11(9)16-2-4-19-5-3-16/h2-7H2,1H3.
What are the key properties of 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 282.73 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 86663167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).