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

C26H20FN3OS — CID 91811388

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C26H20FN3OS/c1-17-7-13-21(14-8-17)30-25(31)24-23(22(15-28-24)19-5-3-2-4-6-19)29-26(30)32-16-18-9-11-20(27)12-10-18/h2-15,28H,16H2,1H3
InChIKeyOQVUKRQFTYIHRQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.12
Rot. Bonds5

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

2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 91811388) has the molecular formula C26H20FN3OS and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID91811388
Molecular FormulaC26H20FN3OS
Molecular Weight441.53 g/mol
Exact Mass441.13
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C26H20FN3OS/c1-17-7-13-21(14-8-17)30-25(31)24-23(22(15-28-24)19-5-3-2-4-6-19)29-26(30)32-16-18-9-11-20(27)12-10-18/h2-15,28H,16H2,1H3
InChIKeyOQVUKRQFTYIHRQ-UHFFFAOYSA-N
XLogP6.12
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811398
N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920035
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440
3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920004
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093
N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920107
3-(4-ethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 22425555
2-[(4-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936332
3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811471
3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811446

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 91811388) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is OQVUKRQFTYIHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3OS/c1-17-7-13-21(14-8-17)30-25(31)24-23(22(15-28-24)19-5-3-2-4-6-19)29-26(30)32-16-18-9-11-20(27)12-10-18/h2-15,28H,16H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 441.53 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 91811388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).