2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C15H19F3N4S — CID 133403917

IUPAC2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCc1nc(N2CCN(C(C)C(F)(F)F)CC2)c2ccsc2n1
InChIInChI=1S/C15H19F3N4S/c1-3-12-19-13(11-4-9-23-14(11)20-12)22-7-5-21(6-8-22)10(2)15(16,17)18/h4,9-10H,3,5-8H2,1-2H3
InChIKeyLGAZBTLYJJTPLO-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.33
Rot. Bonds3

About 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 133403917) has the molecular formula C15H19F3N4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID133403917
Molecular FormulaC15H19F3N4S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCc1nc(N2CCN(C(C)C(F)(F)F)CC2)c2ccsc2n1
InChIInChI=1S/C15H19F3N4S/c1-3-12-19-13(11-4-9-23-14(11)20-12)22-7-5-21(6-8-22)10(2)15(16,17)18/h4,9-10H,3,5-8H2,1-2H3
InChIKeyLGAZBTLYJJTPLO-UHFFFAOYSA-N
XLogP3.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 133403917) is 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine is CCc1nc(N2CCN(C(C)C(F)(F)F)CC2)c2ccsc2n1.
What is the InChIKey of 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is LGAZBTLYJJTPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4S/c1-3-12-19-13(11-4-9-23-14(11)20-12)22-7-5-21(6-8-22)10(2)15(16,17)18/h4,9-10H,3,5-8H2,1-2H3.
What are the key properties of 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 344.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133403917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).