4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide

C23H24N6O4S — CID 146166239

IUPAC4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CN(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C23H24N6O4S/c24-34(31,32)18-8-6-17(7-9-18)25-21-19-15-29(14-16-4-2-1-3-5-16)22(30)20(19)26-23(27-21)28-10-12-33-13-11-28/h1-9H,10-15H2,(H2,24,31,32)(H,25,26,27)
InChIKeyZERTXQAWANLMLY-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.86
Rot. Bonds6

About 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide

4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 146166239) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID146166239
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CN(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C23H24N6O4S/c24-34(31,32)18-8-6-17(7-9-18)25-21-19-15-29(14-16-4-2-1-3-5-16)22(30)20(19)26-23(27-21)28-10-12-33-13-11-28/h1-9H,10-15H2,(H2,24,31,32)(H,25,26,27)
InChIKeyZERTXQAWANLMLY-UHFFFAOYSA-N
XLogP1.86
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide (CID 146166239) is 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CN(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is ZERTXQAWANLMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c24-34(31,32)18-8-6-17(7-9-18)25-21-19-15-29(14-16-4-2-1-3-5-16)22(30)20(19)26-23(27-21)28-10-12-33-13-11-28/h1-9H,10-15H2,(H2,24,31,32)(H,25,26,27).
What are the key properties of 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide?
4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 146166239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).