2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C23H26F2N4O4S — CID 69377903

IUPAC2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(OC[C@H](O)CO)nc2s1
InChIInChI=1S/C23H26F2N4O4S/c1-2-16-11-17-21(26-23(27-22(17)34-16)33-13-15(31)12-30)29-7-5-28(6-8-29)20(32)10-14-3-4-18(24)19(25)9-14/h3-4,9,11,15,30-31H,2,5-8,10,12-13H2,1H3/t15-/m1/s1
InChIKeyXWIWWFBRHACCHJ-OAHLLOKOSA-N
MW492.55 g/mol
LogP2.16
Rot. Bonds8

About 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 69377903) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID69377903
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(OC[C@H](O)CO)nc2s1
InChIInChI=1S/C23H26F2N4O4S/c1-2-16-11-17-21(26-23(27-22(17)34-16)33-13-15(31)12-30)29-7-5-28(6-8-29)20(32)10-14-3-4-18(24)19(25)9-14/h3-4,9,11,15,30-31H,2,5-8,10,12-13H2,1H3/t15-/m1/s1
InChIKeyXWIWWFBRHACCHJ-OAHLLOKOSA-N
XLogP2.16
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 69377940
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 69379504
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950156
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 91562672
[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69378148
2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121338675
2-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]oxymethyl]-3-hydroxypropanal
CID 143953373
1-[4-[6-ethyl-2-(furan-2-ylmethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950157
2-(4-fluorophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 86295241

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 69377903) is 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(OC[C@H](O)CO)nc2s1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XWIWWFBRHACCHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-2-16-11-17-21(26-23(27-22(17)34-16)33-13-15(31)12-30)29-7-5-28(6-8-29)20(32)10-14-3-4-18(24)19(25)9-14/h3-4,9,11,15,30-31H,2,5-8,10,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 492.55 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 69377903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).