4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C20H26N6O2S2 — CID 19145397

IUPAC4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NCCc3cccs3)c2N)cc1
InChIInChI=1S/C20H26N6O2S2/c1-3-26(4-2)30(27,28)17-9-7-15(8-10-17)25-20-18(21)19(23-14-24-20)22-12-11-16-6-5-13-29-16/h5-10,13-14H,3-4,11-12,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyLWZOJKDMZICCPS-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.55
Rot. Bonds10

About 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19145397) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19145397
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC Name4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NCCc3cccs3)c2N)cc1
InChIInChI=1S/C20H26N6O2S2/c1-3-26(4-2)30(27,28)17-9-7-15(8-10-17)25-20-18(21)19(23-14-24-20)22-12-11-16-6-5-13-29-16/h5-10,13-14H,3-4,11-12,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyLWZOJKDMZICCPS-UHFFFAOYSA-N
XLogP3.55
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

4-N-(4-ethylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22544441
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
1-[4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149391
4-N-(4-methoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19149188
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
4-N-(2-ethoxyphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19154246
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
4-N-tert-butyl-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22540400
4-N-(2-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19145262
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19138203

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19145397) is 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(NCCc3cccs3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is LWZOJKDMZICCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c1-3-26(4-2)30(27,28)17-9-7-15(8-10-17)25-20-18(21)19(23-14-24-20)22-12-11-16-6-5-13-29-16/h5-10,13-14H,3-4,11-12,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 446.60 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19145397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).