2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H18FN5OS — CID 2627357

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C18H18FN5OS/c1-10-6-14(11(2)24(10)13-5-3-4-12(19)7-13)15(25)9-26-18-22-16(20)8-17(21)23-18/h3-8H,9H2,1-2H3,(H4,20,21,22,23)
InChIKeySPRHIVUTKMOLPU-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.16
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2627357) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2627357
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C18H18FN5OS/c1-10-6-14(11(2)24(10)13-5-3-4-12(19)7-13)15(25)9-26-18-22-16(20)8-17(21)23-18/h3-8H,9H2,1-2H3,(H4,20,21,22,23)
InChIKeySPRHIVUTKMOLPU-UHFFFAOYSA-N
XLogP3.16
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone 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

2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1236431
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 2482173
1-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2592907
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2998358
4-amino-2-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135401246
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 2102350
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4805251
2-[[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2079375
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2627276

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2627357) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is SPRHIVUTKMOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-10-6-14(11(2)24(10)13-5-3-4-12(19)7-13)15(25)9-26-18-22-16(20)8-17(21)23-18/h3-8H,9H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 371.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2627357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).