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

C22H21F3N6OS — CID 58334131

IUPAC2-phenylmethoxy-6-propyl-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(OCc3ccccc3)nc2s1
InChIInChI=1S/C22H21F3N6OS/c1-2-6-15-11-16-18(30-9-10-31-17(12-30)28-29-20(31)22(23,24)25)26-21(27-19(16)33-15)32-13-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3
InChIKeyMJCRCWYJFMGRDT-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.85
Rot. Bonds6

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

2-phenylmethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine (PubChem CID 58334131) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-phenylmethoxy-6-propyl-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 Name2-phenylmethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
PubChem CID58334131
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name2-phenylmethoxy-6-propyl-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(OCc3ccccc3)nc2s1
InChIInChI=1S/C22H21F3N6OS/c1-2-6-15-11-16-18(30-9-10-31-17(12-30)28-29-20(31)22(23,24)25)26-21(27-19(16)33-15)32-13-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3
InChIKeyMJCRCWYJFMGRDT-UHFFFAOYSA-N
XLogP4.85
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-6-propyl-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 2-phenylmethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine (CID 58334131) is 2-phenylmethoxy-6-propyl-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 2-phenylmethoxy-6-propyl-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 2-phenylmethoxy-6-propyl-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(OCc3ccccc3)nc2s1.
What is the InChIKey of 2-phenylmethoxy-6-propyl-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 MJCRCWYJFMGRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c1-2-6-15-11-16-18(30-9-10-31-17(12-30)28-29-20(31)22(23,24)25)26-21(27-19(16)33-15)32-13-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3.
What are the key properties of 2-phenylmethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine?
2-phenylmethoxy-6-propyl-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 474.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-6-propyl-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 58334131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).