1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

C18H20FN5O2S — CID 122308729

IUPAC1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)Cc2cccc(F)c2)cc(-n2cccc2)n1
InChIInChI=1S/C18H20FN5O2S/c1-14-22-17(12-18(23-14)24-9-2-3-10-24)20-7-8-21-27(25,26)13-15-5-4-6-16(19)11-15/h2-6,9-12,21H,7-8,13H2,1H3,(H,20,22,23)
InChIKeyRKBIIZPNADGMNV-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.25
Rot. Bonds8

About 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide

1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 122308729) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID122308729
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)Cc2cccc(F)c2)cc(-n2cccc2)n1
InChIInChI=1S/C18H20FN5O2S/c1-14-22-17(12-18(23-14)24-9-2-3-10-24)20-7-8-21-27(25,26)13-15-5-4-6-16(19)11-15/h2-6,9-12,21H,7-8,13H2,1H3,(H,20,22,23)
InChIKeyRKBIIZPNADGMNV-UHFFFAOYSA-N
XLogP2.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide 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

4-[2-(dimethylsulfamoylamino)ethylamino]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122308533
1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122290006
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308318
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]methanesulfonamide
CID 119973006
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]methanesulfonamide
CID 122307552
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1-phenylmethanesulfonamide
CID 50947326
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308771
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 121074810
4-fluoro-2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122290038

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide (CID 122308729) is 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is Cc1nc(NCCNS(=O)(=O)Cc2cccc(F)c2)cc(-n2cccc2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is RKBIIZPNADGMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-14-22-17(12-18(23-14)24-9-2-3-10-24)20-7-8-21-27(25,26)13-15-5-4-6-16(19)11-15/h2-6,9-12,21H,7-8,13H2,1H3,(H,20,22,23).
What are the key properties of 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide?
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 389.46 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122308729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).