7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine

C24H27F3N2S — CID 138464568

IUPAC7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c(C4CCCC4)c(CC(C)(C)C(F)(F)F)sc23)c1
InChIInChI=1S/C24H27F3N2S/c1-14-9-15(2)11-17(10-14)20-22-21(29-13-28-20)19(16-7-5-6-8-16)18(30-22)12-23(3,4)24(25,26)27/h9-11,13,16H,5-8,12H2,1-4H3
InChIKeyKMXDRGZLMJNFOH-UHFFFAOYSA-N
MW432.56 g/mol
LogP7.76
Rot. Bonds4

About 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine

7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (PubChem CID 138464568) has the molecular formula C24H27F3N2S and a molecular weight of 432.56 g/mol. Its IUPAC name is 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
PubChem CID138464568
Molecular FormulaC24H27F3N2S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c(C4CCCC4)c(CC(C)(C)C(F)(F)F)sc23)c1
InChIInChI=1S/C24H27F3N2S/c1-14-9-15(2)11-17(10-14)20-22-21(29-13-28-20)19(16-7-5-6-8-16)18(30-22)12-23(3,4)24(25,26)27/h9-11,13,16H,5-8,12H2,1-4H3
InChIKeyKMXDRGZLMJNFOH-UHFFFAOYSA-N
XLogP7.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (CID 138464568) is 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is Cc1cc(C)cc(-c2ncnc3c(C4CCCC4)c(CC(C)(C)C(F)(F)F)sc23)c1.
What is the InChIKey of 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The InChIKey is KMXDRGZLMJNFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2S/c1-14-9-15(2)11-17(10-14)20-22-21(29-13-28-20)19(16-7-5-6-8-16)18(30-22)12-23(3,4)24(25,26)27/h9-11,13,16H,5-8,12H2,1-4H3.
What are the key properties of 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine has a molecular weight of 432.56 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 138464568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).