6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine

C22H24F3N7OS — CID 58334441

IUPAC6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCCn3cccc3)nc2s1
InChIInChI=1S/C22H24F3N7OS/c1-2-6-15-13-16-18(31-10-11-32-17(14-31)28-29-20(32)22(23,24)25)26-21(27-19(16)34-15)33-12-5-9-30-7-3-4-8-30/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3
InChIKeyOZHJYAWPFRWPBV-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.54
Rot. Bonds8

About 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine

6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine (PubChem CID 58334441) has the molecular formula C22H24F3N7OS and a molecular weight of 491.54 g/mol. Its IUPAC name is 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
PubChem CID58334441
Molecular FormulaC22H24F3N7OS
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCCn3cccc3)nc2s1
InChIInChI=1S/C22H24F3N7OS/c1-2-6-15-13-16-18(31-10-11-32-17(14-31)28-29-20(32)22(23,24)25)26-21(27-19(16)34-15)33-12-5-9-30-7-3-4-8-30/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3
InChIKeyOZHJYAWPFRWPBV-UHFFFAOYSA-N
XLogP4.54
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine (CID 58334441) is 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCCn3cccc3)nc2s1.
What is the InChIKey of 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
The InChIKey is OZHJYAWPFRWPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7OS/c1-2-6-15-13-16-18(31-10-11-32-17(14-31)28-29-20(32)22(23,24)25)26-21(27-19(16)34-15)33-12-5-9-30-7-3-4-8-30/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3.
What are the key properties of 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine has a molecular weight of 491.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-(3-pyrrol-1-ylpropoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 58334441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).