1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione

C25H27F3N4O2S — CID 21062656

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione
SMILESCCc1cc2c(N3CCN(C(=O)CCCCC(=O)c4cccc(C(F)(F)F)c4)CC3)ncnc2s1
InChIInChI=1S/C25H27F3N4O2S/c1-2-19-15-20-23(29-16-30-24(20)35-19)32-12-10-31(11-13-32)22(34)9-4-3-8-21(33)17-6-5-7-18(14-17)25(26,27)28/h5-7,14-16H,2-4,8-13H2,1H3
InChIKeyYVDRMTNBSVZWBW-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.36
Rot. Bonds8

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione (PubChem CID 21062656) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione
PubChem CID21062656
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione
SMILESCCc1cc2c(N3CCN(C(=O)CCCCC(=O)c4cccc(C(F)(F)F)c4)CC3)ncnc2s1
InChIInChI=1S/C25H27F3N4O2S/c1-2-19-15-20-23(29-16-30-24(20)35-19)32-12-10-31(11-13-32)22(34)9-4-3-8-21(33)17-6-5-7-18(14-17)25(26,27)28/h5-7,14-16H,2-4,8-13H2,1H3
InChIKeyYVDRMTNBSVZWBW-UHFFFAOYSA-N
XLogP5.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione (CID 21062656) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione is CCc1cc2c(N3CCN(C(=O)CCCCC(=O)c4cccc(C(F)(F)F)c4)CC3)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione?
The InChIKey is YVDRMTNBSVZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-2-19-15-20-23(29-16-30-24(20)35-19)32-12-10-31(11-13-32)22(34)9-4-3-8-21(33)17-6-5-7-18(14-17)25(26,27)28/h5-7,14-16H,2-4,8-13H2,1H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione has a molecular weight of 504.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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]-6-[3-(trifluoromethyl)phenyl]hexane-1,6-dione is sourced from PubChem (CID 21062656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).