methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H21FN4O4S — CID 76779406

IUPACmethyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CNC(CO)C3)c2c1C
InChIInChI=1S/C20H21FN4O4S/c1-10-16-18(23-9-24-19(16)30-17(10)20(27)28-2)25-14-4-3-11(21)5-15(14)29-13-6-12(8-26)22-7-13/h3-5,9,12-13,22,26H,6-8H2,1-2H3,(H,23,24,25)
InChIKeyFDLGGXZKALRBRU-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.77
Rot. Bonds6

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

methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 76779406) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID76779406
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Namemethyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CNC(CO)C3)c2c1C
InChIInChI=1S/C20H21FN4O4S/c1-10-16-18(23-9-24-19(16)30-17(10)20(27)28-2)25-14-4-3-11(21)5-15(14)29-13-6-12(8-26)22-7-13/h3-5,9,12-13,22,26H,6-8H2,1-2H3,(H,23,24,25)
InChIKeyFDLGGXZKALRBRU-UHFFFAOYSA-N
XLogP2.77
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
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
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-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
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-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
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 methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 76779406) is methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CNC(CO)C3)c2c1C.
What is the InChIKey of methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FDLGGXZKALRBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-10-16-18(23-9-24-19(16)30-17(10)20(27)28-2)25-14-4-3-11(21)5-15(14)29-13-6-12(8-26)22-7-13/h3-5,9,12-13,22,26H,6-8H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 76779406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).