1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one

C24H23FN4O2S — CID 163527016

IUPAC1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)cc1
InChIInChI=1S/C24H23FN4O2S/c1-15(17-12-18(25)14-26-13-17)27-24-28-20-10-11-32-23(20)22(29-24)21(30)5-3-4-16-6-8-19(31-2)9-7-16/h6-15H,3-5H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyDPQRSUVDFBEXNO-HNNXBMFYSA-N
MW450.54 g/mol
LogP5.61
Rot. Bonds9

About 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one

1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one (PubChem CID 163527016) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
PubChem CID163527016
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)cc1
InChIInChI=1S/C24H23FN4O2S/c1-15(17-12-18(25)14-26-13-17)27-24-28-20-10-11-32-23(20)22(29-24)21(30)5-3-4-16-6-8-19(31-2)9-7-16/h6-15H,3-5H2,1-2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyDPQRSUVDFBEXNO-HNNXBMFYSA-N
XLogP5.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one
CID 163929948
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163439421
ethane;N-ethyl-1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 142540365
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-4-piperidin-4-ylbutan-1-one
CID 163430721
1-[2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-3-(6-methoxy-3-pyridinyl)propan-1-one
CID 163953447
1-[3-[[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-hydroxymethyl]amino]azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 166978561
3-(6-methoxy-3-pyridinyl)-1-[2-[(6-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]propan-1-one
CID 163625156
1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-4-imidazol-1-ylbutan-1-one
CID 163614227
(4S)-4-hydroxy-1-[2-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one
CID 163695403
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one (CID 163527016) is 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one is COc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3ccsc23)cc1.
What is the InChIKey of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one?
The InChIKey is DPQRSUVDFBEXNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-15(17-12-18(25)14-26-13-17)27-24-28-20-10-11-32-23(20)22(29-24)21(30)5-3-4-16-6-8-19(31-2)9-7-16/h6-15H,3-5H2,1-2H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one?
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one has a molecular weight of 450.54 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 163527016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).