4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one

C20H23F3N8OS — CID 58333754

IUPAC4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
SMILESCC(C)Cc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCNC(=O)C3)nc2s1
InChIInChI=1S/C20H23F3N8OS/c1-11(2)7-12-8-13-16(25-19(26-17(13)33-12)30-4-3-24-15(32)10-30)29-5-6-31-14(9-29)27-28-18(31)20(21,22)23/h8,11H,3-7,9-10H2,1-2H3,(H,24,32)
InChIKeyZLDUPKKQBUWIIV-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.46
Rot. Bonds4

About 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one

4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one (PubChem CID 58333754) has the molecular formula C20H23F3N8OS and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
PubChem CID58333754
Molecular FormulaC20H23F3N8OS
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
SMILESCC(C)Cc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCNC(=O)C3)nc2s1
InChIInChI=1S/C20H23F3N8OS/c1-11(2)7-12-8-13-16(25-19(26-17(13)33-12)30-4-3-24-15(32)10-30)29-5-6-31-14(9-29)27-28-18(31)20(21,22)23/h8,11H,3-7,9-10H2,1-2H3,(H,24,32)
InChIKeyZLDUPKKQBUWIIV-UHFFFAOYSA-N
XLogP2.46
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one (CID 58333754) is 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one is CC(C)Cc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCNC(=O)C3)nc2s1.
What is the InChIKey of 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is ZLDUPKKQBUWIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8OS/c1-11(2)7-12-8-13-16(25-19(26-17(13)33-12)30-4-3-24-15(32)10-30)29-5-6-31-14(9-29)27-28-18(31)20(21,22)23/h8,11H,3-7,9-10H2,1-2H3,(H,24,32).
What are the key properties of 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 480.52 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylpropyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 58333754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).