(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H23FN6O5S — CID 67393685

IUPAC(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCCN)c12
InChIInChI=1S/C21H23FN6O5S/c1-10-16-18(26-9-27-20(16)34-17(10)21(31)32-8-15(24)29)28-13-4-3-12(22)7-14(13)33-11(2)19(30)25-6-5-23/h3-4,7,9,11H,5-6,8,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27,28)
InChIKeyFOOJIGVDFIXBCZ-UHFFFAOYSA-N
MW490.52 g/mol
LogP1.37
Rot. Bonds10

About (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 67393685) has the molecular formula C21H23FN6O5S and a molecular weight of 490.52 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID67393685
Molecular FormulaC21H23FN6O5S
Molecular Weight490.52 g/mol
Exact Mass490.14
IUPAC Name(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCCN)c12
InChIInChI=1S/C21H23FN6O5S/c1-10-16-18(26-9-27-20(16)34-17(10)21(31)32-8-15(24)29)28-13-4-3-12(22)7-14(13)33-11(2)19(30)25-6-5-23/h3-4,7,9,11H,5-6,8,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27,28)
InChIKeyFOOJIGVDFIXBCZ-UHFFFAOYSA-N
XLogP1.37
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413233
4-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413374
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
methyl 4-[2-[1-[amino(ethyl)amino]-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67394223
(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67390130
tert-butyl N-[(2S)-2-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]propyl]carbamate
CID 58413323
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
4-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808099
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
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(2-fluoropropoxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808120
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 67393685) is (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCC(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCCN)c12.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FOOJIGVDFIXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O5S/c1-10-16-18(26-9-27-20(16)34-17(10)21(31)32-8-15(24)29)28-13-4-3-12(22)7-14(13)33-11(2)19(30)25-6-5-23/h3-4,7,9,11H,5-6,8,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27,28).
What are the key properties of (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 1.37, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67393685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).