2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C21H18Cl2N6O2S2 — CID 44569894

IUPAC2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESO=S(=O)(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1
InChIInChI=1S/C21H18Cl2N6O2S2/c22-15-4-3-5-16(23)17(15)27-21-28-18-19(24-12-25-20(18)32-21)26-13-6-8-14(9-7-13)33(30,31)29-10-1-2-11-29/h3-9,12H,1-2,10-11H2,(H,27,28)(H,24,25,26)
InChIKeyWMGVRVGVSGARAS-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.66
Rot. Bonds6

About 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 44569894) has the molecular formula C21H18Cl2N6O2S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID44569894
Molecular FormulaC21H18Cl2N6O2S2
Molecular Weight521.46 g/mol
Exact Mass520.03
IUPAC Name2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESO=S(=O)(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1
InChIInChI=1S/C21H18Cl2N6O2S2/c22-15-4-3-5-16(23)17(15)27-21-28-18-19(24-12-25-20(18)32-21)26-13-6-8-14(9-7-13)33(30,31)29-10-1-2-11-29/h3-9,12H,1-2,10-11H2,(H,27,28)(H,24,25,26)
InChIKeyWMGVRVGVSGARAS-UHFFFAOYSA-N
XLogP5.66
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646402
2-N-(2,6-dichlorophenyl)-7-N-phenyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 44569785
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]benzenesulfonamide
CID 24883259
2-N,7-N-diphenyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 11529827
7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646510
2-N-(2,6-dimethylphenyl)-7-N-(4-morpholin-4-ylsulfinylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89299571
1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol
CID 59646430
2-N-(2-iodo-6-methylphenyl)-7-N-[6-(trifluoromethyl)-3-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89302741
(4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 19351291
N-(4-morpholin-4-ylsulfonylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141276032
N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine
CID 39853036

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 44569894) is 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is O=S(=O)(c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1)N1CCCC1.
What is the InChIKey of 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is WMGVRVGVSGARAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O2S2/c22-15-4-3-5-16(23)17(15)27-21-28-18-19(24-12-25-20(18)32-21)26-13-6-8-14(9-7-13)33(30,31)29-10-1-2-11-29/h3-9,12H,1-2,10-11H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 521.46 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 44569894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).