4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C23H25FN6S2 — CID 24567054

IUPAC4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(Sc3nnc(C(C)N4CCCCC4)n3-c3ccc(F)cc3)c2c1C
InChIInChI=1S/C23H25FN6S2/c1-14-16(3)31-21-19(14)22(26-13-25-21)32-23-28-27-20(15(2)29-11-5-4-6-12-29)30(23)18-9-7-17(24)8-10-18/h7-10,13,15H,4-6,11-12H2,1-3H3
InChIKeyXCGROCCYCBGLGU-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.73
Rot. Bonds5

About 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 24567054) has the molecular formula C23H25FN6S2 and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID24567054
Molecular FormulaC23H25FN6S2
Molecular Weight468.63 g/mol
Exact Mass468.16
IUPAC Name4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(Sc3nnc(C(C)N4CCCCC4)n3-c3ccc(F)cc3)c2c1C
InChIInChI=1S/C23H25FN6S2/c1-14-16(3)31-21-19(14)22(26-13-25-21)32-23-28-27-20(15(2)29-11-5-4-6-12-29)30(23)18-9-7-17(24)8-10-18/h7-10,13,15H,4-6,11-12H2,1-3H3
InChIKeyXCGROCCYCBGLGU-UHFFFAOYSA-N
XLogP5.73
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine with MolForge

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Related Compounds

TH1020
CID 124203921
4-{4-[5-(Difluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297462
6-(2,2,2-Trifluoroethyl)-4-{4-[5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}thieno[2,3-D]pyrimidine
CID 86297465
4-[4-(5-Methyl-1,3,4-Thiadiazol-2-Yl)piperazin-1-Yl]-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 90453086
4-{4-[5-(Fluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297674
1-(4-fluorophenyl)-4-((pyridin-3-ylmethyl)thio)-1H-pyrazolo[3,4-d]pyrimidine
CID 7162108
4-(4-phenylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
CID 877800
5,6-Dimethyl-4-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}thieno[2,3-d]pyrimidine
CID 3613241
6-Propyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 86298079
5,6-Dimethyl-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 703850
2-Ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 982918
4-(1-Phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1219922

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 24567054) is 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(Sc3nnc(C(C)N4CCCCC4)n3-c3ccc(F)cc3)c2c1C.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is XCGROCCYCBGLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6S2/c1-14-16(3)31-21-19(14)22(26-13-25-21)32-23-28-27-20(15(2)29-11-5-4-6-12-29)30(23)18-9-7-17(24)8-10-18/h7-10,13,15H,4-6,11-12H2,1-3H3.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 468.63 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 24567054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).