2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one

C23H22FN3OS — CID 46377058

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)n1c(SCc2ccccc2F)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C23H22FN3OS/c1-15(2)27-22(28)21-20(18(13-26(21)3)16-9-5-4-6-10-16)25-23(27)29-14-17-11-7-8-12-19(17)24/h4-13,15H,14H2,1-3H3
InChIKeyWAVFACXFMKZBHE-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.41
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 46377058) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID46377058
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)n1c(SCc2ccccc2F)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C23H22FN3OS/c1-15(2)27-22(28)21-20(18(13-26(21)3)16-9-5-4-6-10-16)25-23(27)29-14-17-11-7-8-12-19(17)24/h4-13,15H,14H2,1-3H3
InChIKeyWAVFACXFMKZBHE-UHFFFAOYSA-N
XLogP5.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one (CID 46377058) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one is CC(C)n1c(SCc2ccccc2F)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WAVFACXFMKZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-15(2)27-22(28)21-20(18(13-26(21)3)16-9-5-4-6-10-16)25-23(27)29-14-17-11-7-8-12-19(17)24/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one?
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 407.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46377058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).