N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide

C18H22N6O3S2 — CID 122308770

IUPACN-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)nc(C)n2)s1
InChIInChI=1S/C18H22N6O3S2/c1-13-22-16(11-17(23-13)24-9-3-4-10-24)19-7-8-21-29(26,27)18-6-5-15(28-18)12-20-14(2)25/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,20,25)(H,19,22,23)
InChIKeyONSCTLYQSGSCNF-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.66
Rot. Bonds9

About N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide

N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide (PubChem CID 122308770) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
PubChem CID122308770
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC NameN-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)nc(C)n2)s1
InChIInChI=1S/C18H22N6O3S2/c1-13-22-16(11-17(23-13)24-9-3-4-10-24)19-7-8-21-29(26,27)18-6-5-15(28-18)12-20-14(2)25/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,20,25)(H,19,22,23)
InChIKeyONSCTLYQSGSCNF-UHFFFAOYSA-N
XLogP1.66
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122293527
N-[[5-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122293252
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806
4-[2-(dimethylsulfamoylamino)ethylamino]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122308533
N-[[5-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122289533
N-[[5-(2-methoxyethylsulfamoyl)thiophen-2-yl]methyl]acetamide
CID 30180963
N-[[5-[2-(4-methoxyphenyl)ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 60516900
5-bromo-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122290263
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308771
N-[[5-[(2-amino-2-methylpropyl)sulfamoyl]thiophen-2-yl]methyl]acetamide;hydrochloride
CID 119988458
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308729

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide (CID 122308770) is N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)nc(C)n2)s1.
What is the InChIKey of N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is ONSCTLYQSGSCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-13-22-16(11-17(23-13)24-9-3-4-10-24)19-7-8-21-29(26,27)18-6-5-15(28-18)12-20-14(2)25/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,20,25)(H,19,22,23).
What are the key properties of N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 434.55 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 122308770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).