7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

C18H18F3N5S — CID 171701165

IUPAC7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESCc1csc2c(N3CCN(Cc4cccnc4C(F)(F)F)CC3)ncnc12
InChIInChI=1S/C18H18F3N5S/c1-12-10-27-15-14(12)23-11-24-17(15)26-7-5-25(6-8-26)9-13-3-2-4-22-16(13)18(19,20)21/h2-4,10-11H,5-9H2,1H3
InChIKeyRZWZEWLSEHWPLC-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.74
Rot. Bonds3

About 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 171701165) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID171701165
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESCc1csc2c(N3CCN(Cc4cccnc4C(F)(F)F)CC3)ncnc12
InChIInChI=1S/C18H18F3N5S/c1-12-10-27-15-14(12)23-11-24-17(15)26-7-5-25(6-8-26)9-13-3-2-4-22-16(13)18(19,20)21/h2-4,10-11H,5-9H2,1H3
InChIKeyRZWZEWLSEHWPLC-UHFFFAOYSA-N
XLogP3.74
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (CID 171701165) is 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is Cc1csc2c(N3CCN(Cc4cccnc4C(F)(F)F)CC3)ncnc12.
What is the InChIKey of 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is RZWZEWLSEHWPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c1-12-10-27-15-14(12)23-11-24-17(15)26-7-5-25(6-8-26)9-13-3-2-4-22-16(13)18(19,20)21/h2-4,10-11H,5-9H2,1H3.
What are the key properties of 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 393.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 171701165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).