6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine

C25H24F2N4S — CID 141407720

IUPAC6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESC[C@@H]1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C25H24F2N4S/c1-16-14-30(10-11-31(16)17(2)19-4-3-5-21(27)12-19)25-24-22(28-15-29-25)13-23(32-24)18-6-8-20(26)9-7-18/h3-9,12-13,15-17H,10-11,14H2,1-2H3/t16-,17+/m1/s1
InChIKeyLLUVHDGRNLCSSC-SJORKVTESA-N
MW450.56 g/mol
LogP5.91
Rot. Bonds4

About 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine

6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 141407720) has the molecular formula C25H24F2N4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID141407720
Molecular FormulaC25H24F2N4S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESC[C@@H]1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C25H24F2N4S/c1-16-14-30(10-11-31(16)17(2)19-4-3-5-21(27)12-19)25-24-22(28-15-29-25)13-23(32-24)18-6-8-20(26)9-7-18/h3-9,12-13,15-17H,10-11,14H2,1-2H3/t16-,17+/m1/s1
InChIKeyLLUVHDGRNLCSSC-SJORKVTESA-N
XLogP5.91
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
N-[(4-fluorophenyl)methyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640613
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-phenylthieno[3,2-d]pyrimidine
CID 44523935
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
CID 73389050
1-[1-(3-fluorophenyl)ethyl]-2-methylpiperazine
CID 64931500
N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
CID 17437422
(2R,4S)-1-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 11917449
(2R)-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carboxamide
CID 73388807
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7468825
1-[1-(3-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazine
CID 64937367
N-[(2S)-butan-2-yl]-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetamide
CID 7468820
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640620

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine (CID 141407720) is 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine is C[C@@H]1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CCN1[C@@H](C)c1cccc(F)c1.
What is the InChIKey of 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is LLUVHDGRNLCSSC-SJORKVTESA-N. The full InChI is InChI=1S/C25H24F2N4S/c1-16-14-30(10-11-31(16)17(2)19-4-3-5-21(27)12-19)25-24-22(28-15-29-25)13-23(32-24)18-6-8-20(26)9-7-18/h3-9,12-13,15-17H,10-11,14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine?
6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 450.56 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-[(3R)-4-[(1S)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 141407720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).