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

C17H15FN4O2S — CID 59647015

IUPAC1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N
InChIInChI=1S/C17H15FN4O2S/c1-7(23)15-13(19)11-14(9-3-2-4-10(24)12(9)18)21-17(20-8-5-6-8)22-16(11)25-15/h2-4,8,24H,5-6,19H2,1H3,(H,20,21,22)
InChIKeyVAWCFWGSOASRKD-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.56
Rot. Bonds4

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

1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647015) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647015
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N
InChIInChI=1S/C17H15FN4O2S/c1-7(23)15-13(19)11-14(9-3-2-4-10(24)12(9)18)21-17(20-8-5-6-8)22-16(11)25-15/h2-4,8,24H,5-6,19H2,1H3,(H,20,21,22)
InChIKeyVAWCFWGSOASRKD-UHFFFAOYSA-N
XLogP3.56
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647015) is 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(O)c3F)c2c1N.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is VAWCFWGSOASRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-7(23)15-13(19)11-14(9-3-2-4-10(24)12(9)18)21-17(20-8-5-6-8)22-16(11)25-15/h2-4,8,24H,5-6,19H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 358.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-(2-fluoro-3-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).