2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C24H27N7O2S2 — CID 59646402

IUPAC2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncnc2s1
InChIInChI=1S/C24H27N7O2S2/c1-16-5-4-6-17(2)20(16)28-24-29-21-22(25-15-26-23(21)34-24)27-18-7-9-19(10-8-18)35(32,33)31-13-11-30(3)12-14-31/h4-10,15H,11-14H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeySUDZVHSWZPRQRH-UHFFFAOYSA-N
MW509.66 g/mol
LogP4.13
Rot. Bonds6

About 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 59646402) has the molecular formula C24H27N7O2S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID59646402
Molecular FormulaC24H27N7O2S2
Molecular Weight509.66 g/mol
Exact Mass509.17
IUPAC Name2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncnc2s1
InChIInChI=1S/C24H27N7O2S2/c1-16-5-4-6-17(2)20(16)28-24-29-21-22(25-15-26-23(21)34-24)27-18-7-9-19(10-8-18)35(32,33)31-13-11-30(3)12-14-31/h4-10,15H,11-14H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeySUDZVHSWZPRQRH-UHFFFAOYSA-N
XLogP4.13
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(2,6-dichlorophenyl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 44569894
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
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
2-[(2-methylphenyl)methyl]-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42642477
2-N,7-N-diphenyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 11529827
2-N-(2,6-dimethylphenyl)-7-N-[(5-methylfuran-2-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883262
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382
N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 8504701

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 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) is 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1cccc(C)c1Nc1nc2c(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncnc2s1.
What is the InChIKey of 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is SUDZVHSWZPRQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S2/c1-16-5-4-6-17(2)20(16)28-24-29-21-22(25-15-26-23(21)34-24)27-18-7-9-19(10-8-18)35(32,33)31-13-11-30(3)12-14-31/h4-10,15H,11-14H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 509.66 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dimethylphenyl)-7-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 59646402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).