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

C24H26N6O5S — CID 155547162

IUPAC4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccc(CN2Cc3c(Nc4ccc(S(N)(=O)=O)cc4)nc(N4CCOCC4)nc3C2=O)cc1
InChIInChI=1S/C24H26N6O5S/c1-34-18-6-2-16(3-7-18)14-30-15-20-21(23(30)31)27-24(29-10-12-35-13-11-29)28-22(20)26-17-4-8-19(9-5-17)36(25,32)33/h2-9H,10-15H2,1H3,(H2,25,32,33)(H,26,27,28)
InChIKeyJKPHTWWYYOVWHD-UHFFFAOYSA-N
MW510.58 g/mol
LogP1.87
Rot. Bonds7

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

4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 155547162) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID155547162
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccc(CN2Cc3c(Nc4ccc(S(N)(=O)=O)cc4)nc(N4CCOCC4)nc3C2=O)cc1
InChIInChI=1S/C24H26N6O5S/c1-34-18-6-2-16(3-7-18)14-30-15-20-21(23(30)31)27-24(29-10-12-35-13-11-29)28-22(20)26-17-4-8-19(9-5-17)36(25,32)33/h2-9H,10-15H2,1H3,(H2,25,32,33)(H,26,27,28)
InChIKeyJKPHTWWYYOVWHD-UHFFFAOYSA-N
XLogP1.87
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 155547162) is 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide is COc1ccc(CN2Cc3c(Nc4ccc(S(N)(=O)=O)cc4)nc(N4CCOCC4)nc3C2=O)cc1.
What is the InChIKey of 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is JKPHTWWYYOVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-34-18-6-2-16(3-7-18)14-30-15-20-21(23(30)31)27-24(29-10-12-35-13-11-29)28-22(20)26-17-4-8-19(9-5-17)36(25,32)33/h2-9H,10-15H2,1H3,(H2,25,32,33)(H,26,27,28).
What are the key properties of 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 510.58 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155547162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).