N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H25FN4O4S — CID 51369937

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H25FN4O4S/c1-14-11-19-23(27-14)24(32)30(18-8-6-17(26)7-9-18)25(29-19)35-13-22(31)28-15(2)16-5-10-20(33-3)21(12-16)34-4/h5-12,15,27H,13H2,1-4H3,(H,28,31)
InChIKeyYABBEOOFKXPYNU-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.15
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 51369937) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID51369937
Molecular FormulaC25H25FN4O4S
Molecular Weight496.56 g/mol
Exact Mass496.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H25FN4O4S/c1-14-11-19-23(27-14)24(32)30(18-8-6-17(26)7-9-18)25(29-19)35-13-22(31)28-15(2)16-5-10-20(33-3)21(12-16)34-4/h5-12,15,27H,13H2,1-4H3,(H,28,31)
InChIKeyYABBEOOFKXPYNU-UHFFFAOYSA-N
XLogP4.15
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51369847
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185667
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182409
N-[1-(4-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363949
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 50927366
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95185334
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 95185330
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 95185306

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 51369937) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(C(C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is YABBEOOFKXPYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-14-11-19-23(27-14)24(32)30(18-8-6-17(26)7-9-18)25(29-19)35-13-22(31)28-15(2)16-5-10-20(33-3)21(12-16)34-4/h5-12,15,27H,13H2,1-4H3,(H,28,31).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 496.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51369937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).