2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C20H18FN5O2S2 — CID 24882835

IUPAC2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(S(C)(=O)=O)c(F)c3)ncnc2s1
InChIInChI=1S/C20H18FN5O2S2/c1-11-5-4-6-12(2)16(11)25-20-26-17-18(22-10-23-19(17)29-20)24-13-7-8-15(14(21)9-13)30(3,27)28/h4-10H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyMBMPIMYIIHLMQX-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.73
Rot. Bonds5

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

2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 24882835) has the molecular formula C20H18FN5O2S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID24882835
Molecular FormulaC20H18FN5O2S2
Molecular Weight443.53 g/mol
Exact Mass443.09
IUPAC Name2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(S(C)(=O)=O)c(F)c3)ncnc2s1
InChIInChI=1S/C20H18FN5O2S2/c1-11-5-4-6-12(2)16(11)25-20-26-17-18(22-10-23-19(17)29-20)24-13-7-8-15(14(21)9-13)30(3,27)28/h4-10H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyMBMPIMYIIHLMQX-UHFFFAOYSA-N
XLogP4.73
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 24882835) is 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1cccc(C)c1Nc1nc2c(Nc3ccc(S(C)(=O)=O)c(F)c3)ncnc2s1.
What is the InChIKey of 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is MBMPIMYIIHLMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S2/c1-11-5-4-6-12(2)16(11)25-20-26-17-18(22-10-23-19(17)29-20)24-13-7-8-15(14(21)9-13)30(3,27)28/h4-10H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 443.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dimethylphenyl)-7-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 24882835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).