methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C25H31FN4O4S — CID 58421766

IUPACmethyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCN(C)C1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)OC)c(C)c23)CC1
InChIInChI=1S/C25H31FN4O4S/c1-15-21-23(27-14-28-24(21)35-22(15)25(31)33-4)29-19-10-5-16(26)13-20(19)34-18-8-6-17(7-9-18)30(2)11-12-32-3/h5,10,13-14,17-18H,6-9,11-12H2,1-4H3,(H,27,28,29)
InChIKeyOSOBJYQZCMJBQC-UHFFFAOYSA-N
MW502.61 g/mol
LogP4.94
Rot. Bonds9

About methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58421766) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58421766
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Namemethyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCN(C)C1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)OC)c(C)c23)CC1
InChIInChI=1S/C25H31FN4O4S/c1-15-21-23(27-14-28-24(21)35-22(15)25(31)33-4)29-19-10-5-16(26)13-20(19)34-18-8-6-17(7-9-18)30(2)11-12-32-3/h5,10,13-14,17-18H,6-9,11-12H2,1-4H3,(H,27,28,29)
InChIKeyOSOBJYQZCMJBQC-UHFFFAOYSA-N
XLogP4.94
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
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
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
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-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621
methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 159191106
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421801
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58421766) is methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COCCN(C)C1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)OC)c(C)c23)CC1.
What is the InChIKey of methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OSOBJYQZCMJBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-15-21-23(27-14-28-24(21)35-22(15)25(31)33-4)29-19-10-5-16(26)13-20(19)34-18-8-6-17(7-9-18)30(2)11-12-32-3/h5,10,13-14,17-18H,6-9,11-12H2,1-4H3,(H,27,28,29).
What are the key properties of methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58421766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).