N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide

C22H26N6O3S2 — CID 122287728

IUPACN-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)s1
InChIInChI=1S/C22H26N6O3S2/c1-15-13-20(28-11-3-4-12-28)26-22(24-15)25-17-5-7-18(8-6-17)27-33(30,31)21-10-9-19(32-21)14-23-16(2)29/h5-10,13,27H,3-4,11-12,14H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyLDDGTQFTYWYLAU-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.63
Rot. Bonds8

About N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide

N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide (PubChem CID 122287728) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
PubChem CID122287728
Molecular FormulaC22H26N6O3S2
Molecular Weight486.62 g/mol
Exact Mass486.15
IUPAC NameN-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)s1
InChIInChI=1S/C22H26N6O3S2/c1-15-13-20(28-11-3-4-12-28)26-22(24-15)25-17-5-7-18(8-6-17)27-33(30,31)21-10-9-19(32-21)14-23-16(2)29/h5-10,13,27H,3-4,11-12,14H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyLDDGTQFTYWYLAU-UHFFFAOYSA-N
XLogP3.63
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-[[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122326208
3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27510286
N-[[5-[(4-methylphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553822
N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122340614
2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 27478661
3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 44826889
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593
2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122287691
N-[[5-[[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122296926
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]imidazole-4-sulfonamide
CID 122287711
3-acetyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122288188

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide (CID 122287728) is N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)s1.
What is the InChIKey of N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is LDDGTQFTYWYLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-15-13-20(28-11-3-4-12-28)26-22(24-15)25-17-5-7-18(8-6-17)27-33(30,31)21-10-9-19(32-21)14-23-16(2)29/h5-10,13,27H,3-4,11-12,14H2,1-2H3,(H,23,29)(H,24,25,26).
What are the key properties of N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 122287728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).