1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone

C17H17FN4O3S — CID 59647056

IUPAC1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(N[C@@H](C)CO)nc(-c3cccc(O)c3F)c2c1N
InChIInChI=1S/C17H17FN4O3S/c1-7(6-23)20-17-21-14(9-4-3-5-10(25)12(9)18)11-13(19)15(8(2)24)26-16(11)22-17/h3-5,7,23,25H,6,19H2,1-2H3,(H,20,21,22)/t7-/m0/s1
InChIKeyLBIOYXAHPNIWEA-ZETCQYMHSA-N
MW376.41 g/mol
LogP2.78
Rot. Bonds5

About 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647056) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647056
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(N[C@@H](C)CO)nc(-c3cccc(O)c3F)c2c1N
InChIInChI=1S/C17H17FN4O3S/c1-7(6-23)20-17-21-14(9-4-3-5-10(25)12(9)18)11-13(19)15(8(2)24)26-16(11)22-17/h3-5,7,23,25H,6,19H2,1-2H3,(H,20,21,22)/t7-/m0/s1
InChIKeyLBIOYXAHPNIWEA-ZETCQYMHSA-N
XLogP2.78
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647056) is 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(N[C@@H](C)CO)nc(-c3cccc(O)c3F)c2c1N.
What is the InChIKey of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is LBIOYXAHPNIWEA-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c1-7(6-23)20-17-21-14(9-4-3-5-10(25)12(9)18)11-13(19)15(8(2)24)26-16(11)22-17/h3-5,7,23,25H,6,19H2,1-2H3,(H,20,21,22)/t7-/m0/s1.
What are the key properties of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 376.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).