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

C21H26N4O2S — CID 86264577

IUPAC1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2Cc3cnc(N4CCOCC4)nc3C2)cc1
InChIInChI=1S/C21H26N4O2S/c1-15(2)28-18-5-3-16(4-6-18)11-20(26)25-13-17-12-22-21(23-19(17)14-25)24-7-9-27-10-8-24/h3-6,12,15H,7-11,13-14H2,1-2H3
InChIKeyMEEORPXFYKZUEK-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.90
Rot. Bonds5

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

1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 86264577) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID86264577
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2Cc3cnc(N4CCOCC4)nc3C2)cc1
InChIInChI=1S/C21H26N4O2S/c1-15(2)28-18-5-3-16(4-6-18)11-20(26)25-13-17-12-22-21(23-19(17)14-25)24-7-9-27-10-8-24/h3-6,12,15H,7-11,13-14H2,1-2H3
InChIKeyMEEORPXFYKZUEK-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 86264577) is 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2Cc3cnc(N4CCOCC4)nc3C2)cc1.
What is the InChIKey of 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is MEEORPXFYKZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15(2)28-18-5-3-16(4-6-18)11-20(26)25-13-17-12-22-21(23-19(17)14-25)24-7-9-27-10-8-24/h3-6,12,15H,7-11,13-14H2,1-2H3.
What are the key properties of 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 398.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 86264577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).