methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C25H29FN4O5S — CID 76781911

IUPACmethyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCC(NC(=O)OC(C)(C)C)C3)c2c1C
InChIInChI=1S/C25H29FN4O5S/c1-13-19-21(27-12-28-22(19)36-20(13)23(31)33-5)30-17-9-6-14(26)10-18(17)34-16-8-7-15(11-16)29-24(32)35-25(2,3)4/h6,9-10,12,15-16H,7-8,11H2,1-5H3,(H,29,32)(H,27,28,30)
InChIKeyZOHJYCMWHUBJLV-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.49
Rot. Bonds6

About methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 76781911) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID76781911
Molecular FormulaC25H29FN4O5S
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC Namemethyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCC(NC(=O)OC(C)(C)C)C3)c2c1C
InChIInChI=1S/C25H29FN4O5S/c1-13-19-21(27-12-28-22(19)36-20(13)23(31)33-5)30-17-9-6-14(26)10-18(17)34-16-8-7-15(11-16)29-24(32)35-25(2,3)4/h6,9-10,12,15-16H,7-8,11H2,1-5H3,(H,29,32)(H,27,28,30)
InChIKeyZOHJYCMWHUBJLV-UHFFFAOYSA-N
XLogP5.49
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 76781878
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
(2-amino-2-oxoethyl) 4-[2-[(1S,3S)-3-acetamidocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67390130
methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 159191106
methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67382489
methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
methyl 4-[2-[(2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76781901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 76781911) is methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCC(NC(=O)OC(C)(C)C)C3)c2c1C.
What is the InChIKey of methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZOHJYCMWHUBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-13-19-21(27-12-28-22(19)36-20(13)23(31)33-5)30-17-9-6-14(26)10-18(17)34-16-8-7-15(11-16)29-24(32)35-25(2,3)4/h6,9-10,12,15-16H,7-8,11H2,1-5H3,(H,29,32)(H,27,28,30).
What are the key properties of methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 76781911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).