ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

C21H21F3N8O2S2 — CID 58334361

IUPACethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(Nc3nc(C(=O)OCC)cs3)nc2s1
InChIInChI=1S/C21H21F3N8O2S2/c1-3-5-11-8-12-15(31-6-7-32-14(9-31)29-30-18(32)21(22,23)24)26-19(27-16(12)36-11)28-20-25-13(10-35-20)17(33)34-4-2/h8,10H,3-7,9H2,1-2H3,(H,25,26,27,28)
InChIKeyQYAUMAZKHJDVQW-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.65
Rot. Bonds7

About ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 58334361) has the molecular formula C21H21F3N8O2S2 and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID58334361
Molecular FormulaC21H21F3N8O2S2
Molecular Weight538.58 g/mol
Exact Mass538.12
IUPAC Nameethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(Nc3nc(C(=O)OCC)cs3)nc2s1
InChIInChI=1S/C21H21F3N8O2S2/c1-3-5-11-8-12-15(31-6-7-32-14(9-31)29-30-18(32)21(22,23)24)26-19(27-16(12)36-11)28-20-25-13(10-35-20)17(33)34-4-2/h8,10H,3-7,9H2,1-2H3,(H,25,26,27,28)
InChIKeyQYAUMAZKHJDVQW-UHFFFAOYSA-N
XLogP4.65
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 58334361) is ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(Nc3nc(C(=O)OCC)cs3)nc2s1.
What is the InChIKey of ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QYAUMAZKHJDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2S2/c1-3-5-11-8-12-15(31-6-7-32-14(9-31)29-30-18(32)21(22,23)24)26-19(27-16(12)36-11)28-20-25-13(10-35-20)17(33)34-4-2/h8,10H,3-7,9H2,1-2H3,(H,25,26,27,28).
What are the key properties of ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58334361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).