3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C28H25N3O3S — CID 91811471

IUPAC3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(SCc3cccc(OC)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C28H25N3O3S/c1-33-22-13-11-19(12-14-22)17-31-27(32)26-25(24(16-29-26)21-8-4-3-5-9-21)30-28(31)35-18-20-7-6-10-23(15-20)34-2/h3-16,29H,17-18H2,1-2H3
InChIKeyIGSZLUYBGJIENG-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.75
Rot. Bonds8

About 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 91811471) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID91811471
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(SCc3cccc(OC)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C28H25N3O3S/c1-33-22-13-11-19(12-14-22)17-31-27(32)26-25(24(16-29-26)21-8-4-3-5-9-21)30-28(31)35-18-20-7-6-10-23(15-20)34-2/h3-16,29H,17-18H2,1-2H3
InChIKeyIGSZLUYBGJIENG-UHFFFAOYSA-N
XLogP5.75
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 91811471) is 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1ccc(Cn2c(SCc3cccc(OC)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IGSZLUYBGJIENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-33-22-13-11-19(12-14-22)17-31-27(32)26-25(24(16-29-26)21-8-4-3-5-9-21)30-28(31)35-18-20-7-6-10-23(15-20)34-2/h3-16,29H,17-18H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 483.59 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91811471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).