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

C26H19F2N3OS — CID 95920004

IUPAC3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(F)c(F)c2)n1Cc1ccccc1
InChIInChI=1S/C26H19F2N3OS/c27-21-12-11-18(13-22(21)28)16-33-26-30-23-20(19-9-5-2-6-10-19)14-29-24(23)25(32)31(26)15-17-7-3-1-4-8-17/h1-14,29H,15-16H2
InChIKeyPNBWWFCNBIVRBR-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.01
Rot. Bonds6

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

3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95920004) has the molecular formula C26H19F2N3OS and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95920004
Molecular FormulaC26H19F2N3OS
Molecular Weight459.52 g/mol
Exact Mass459.12
IUPAC Name3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(F)c(F)c2)n1Cc1ccccc1
InChIInChI=1S/C26H19F2N3OS/c27-21-12-11-18(13-22(21)28)16-33-26-30-23-20(19-9-5-2-6-10-19)14-29-24(23)25(32)31(26)15-17-7-3-1-4-8-17/h1-14,29H,15-16H2
InChIKeyPNBWWFCNBIVRBR-UHFFFAOYSA-N
XLogP6.01
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440
3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811446
3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811471
3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485309
2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811388
N-(3-fluorophenyl)-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821070
2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811398
N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 98485301
N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 100671834
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 91811252
N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920035
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 91811354

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95920004) is 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1c2[nH]cc(-c3ccccc3)c2nc(SCc2ccc(F)c(F)c2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PNBWWFCNBIVRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3OS/c27-21-12-11-18(13-22(21)28)16-33-26-30-23-20(19-9-5-2-6-10-19)14-29-24(23)25(32)31(26)15-17-7-3-1-4-8-17/h1-14,29H,15-16H2.
What are the key properties of 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 459.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).