1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C15H17F3N4OS — CID 10109037

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C15H17F3N4OS/c1-2-10-7-11-13(19-9-20-14(11)24-10)22-5-3-21(4-6-22)12(23)8-15(16,17)18/h7,9H,2-6,8H2,1H3
InChIKeyPPIIFXPOOUJXBM-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.85
Rot. Bonds3

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 10109037) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID10109037
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)ncnc2s1
InChIInChI=1S/C15H17F3N4OS/c1-2-10-7-11-13(19-9-20-14(11)24-10)22-5-3-21(4-6-22)12(23)8-15(16,17)18/h7,9H,2-6,8H2,1H3
InChIKeyPPIIFXPOOUJXBM-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 10109037) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is PPIIFXPOOUJXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-2-10-7-11-13(19-9-20-14(11)24-10)22-5-3-21(4-6-22)12(23)8-15(16,17)18/h7,9H,2-6,8H2,1H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 358.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 10109037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).