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

C18H19FN4O3S — CID 59646989

IUPAC1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC[C@@H](CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(C)=O)sc2n1
InChIInChI=1S/C18H19FN4O3S/c1-3-9(7-24)21-18-22-15(10-5-4-6-11(26)13(10)19)12-14(20)16(8(2)25)27-17(12)23-18/h4-6,9,24,26H,3,7,20H2,1-2H3,(H,21,22,23)/t9-/m0/s1
InChIKeyKPKWKIODIUOPBK-VIFPVBQESA-N
MW390.44 g/mol
LogP3.17
Rot. Bonds6

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

1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59646989) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-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-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59646989
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC[C@@H](CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(C)=O)sc2n1
InChIInChI=1S/C18H19FN4O3S/c1-3-9(7-24)21-18-22-15(10-5-4-6-11(26)13(10)19)12-14(20)16(8(2)25)27-17(12)23-18/h4-6,9,24,26H,3,7,20H2,1-2H3,(H,21,22,23)/t9-/m0/s1
InChIKeyKPKWKIODIUOPBK-VIFPVBQESA-N
XLogP3.17
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-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-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59646989) is 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-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-hydroxybutan-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-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is CC[C@@H](CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(C)=O)sc2n1.
What is the InChIKey of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is KPKWKIODIUOPBK-VIFPVBQESA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-3-9(7-24)21-18-22-15(10-5-4-6-11(26)13(10)19)12-14(20)16(8(2)25)27-17(12)23-18/h4-6,9,24,26H,3,7,20H2,1-2H3,(H,21,22,23)/t9-/m0/s1.
What are the key properties of 1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 390.44 g/mol, XLogP of 3.17, 6 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-hydroxybutan-2-yl]amino]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59646989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).