4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C69H78F9N9S3 — CID 159539802

IUPAC4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CCC1CCc1ccccc1.C[C@@H]1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC[C@@H]1CCc1ccccc1.C[C@H]1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC[C@H]1CCc1ccccc1
InChIInChI=1S/3C23H26F3N3S/c3*1-16-9-11-29(12-10-18(16)8-7-17-5-3-2-4-6-17)21-20-13-19(14-23(24,25)26)30-22(20)28-15-27-21/h3*2-6,13,15-16,18H,7-12,14H2,1H3/t2*16-,18+;/m10./s1
InChIKeyMEBAQLPACNSVPI-WREMYDICSA-N
MW1300.63 g/mol
LogP18.84
Rot. Bonds15

About 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 159539802) has the molecular formula C69H78F9N9S3 and a molecular weight of 1300.63 g/mol. Its IUPAC name is 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID159539802
Molecular FormulaC69H78F9N9S3
Molecular Weight1300.63 g/mol
Exact Mass1299.54
IUPAC Name4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CCC1CCc1ccccc1.C[C@@H]1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC[C@@H]1CCc1ccccc1.C[C@H]1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC[C@H]1CCc1ccccc1
InChIInChI=1S/3C23H26F3N3S/c3*1-16-9-11-29(12-10-18(16)8-7-17-5-3-2-4-6-17)21-20-13-19(14-23(24,25)26)30-22(20)28-15-27-21/h3*2-6,13,15-16,18H,7-12,14H2,1H3/t2*16-,18+;/m10./s1
InChIKeyMEBAQLPACNSVPI-WREMYDICSA-N
XLogP18.84
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.63
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 159539802) is 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CCC1CCc1ccccc1.C[C@@H]1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC[C@@H]1CCc1ccccc1.C[C@H]1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC[C@H]1CCc1ccccc1.
What is the InChIKey of 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is MEBAQLPACNSVPI-WREMYDICSA-N. The full InChI is InChI=1S/3C23H26F3N3S/c3*1-16-9-11-29(12-10-18(16)8-7-17-5-3-2-4-6-17)21-20-13-19(14-23(24,25)26)30-22(20)28-15-27-21/h3*2-6,13,15-16,18H,7-12,14H2,1H3/t2*16-,18+;/m10./s1.
What are the key properties of 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 1300.63 g/mol, XLogP of 18.84, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4R,5S)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-[(4S,5R)-4-methyl-5-(2-phenylethyl)azepan-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 159539802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).