4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C22H25FN4O5S — CID 58413372

IUPAC4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)CNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C22H25FN4O5S/c1-11(9-24-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)27-18-16-12(2)17(20(28)29)33-19(16)26-10-25-18/h6-8,10-11H,9H2,1-5H3,(H,24,30)(H,28,29)(H,25,26,27)
InChIKeyZFGOQXFXZPXILH-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.87
Rot. Bonds7

About 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 58413372) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID58413372
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Name4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)CNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C22H25FN4O5S/c1-11(9-24-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)27-18-16-12(2)17(20(28)29)33-19(16)26-10-25-18/h6-8,10-11H,9H2,1-5H3,(H,24,30)(H,28,29)(H,25,26,27)
InChIKeyZFGOQXFXZPXILH-UHFFFAOYSA-N
XLogP4.87
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid 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 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 58413372) is 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)CNC(=O)OC(C)(C)C)c12.
What is the InChIKey of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZFGOQXFXZPXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-11(9-24-21(30)32-22(3,4)5)31-15-8-13(23)6-7-14(15)27-18-16-12(2)17(20(28)29)33-19(16)26-10-25-18/h6-8,10-11H,9H2,1-5H3,(H,24,30)(H,28,29)(H,25,26,27).
What are the key properties of 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 58413372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).