methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C22H24FN3O4S — CID 140567670

IUPACmethyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@@H](OC)C3)c2c1C
InChIInChI=1S/C22H24FN3O4S/c1-12-18-20(24-11-25-21(18)31-19(12)22(27)29-3)26-16-8-7-13(23)9-17(16)30-15-6-4-5-14(10-15)28-2/h7-9,11,14-15H,4-6,10H2,1-3H3,(H,24,25,26)/t14-,15+/m1/s1
InChIKeyNNCMPFLAMGJSJD-CABCVRRESA-N
MW445.52 g/mol
LogP5.01
Rot. Bonds6

About methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 140567670) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID140567670
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Namemethyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@@H](OC)C3)c2c1C
InChIInChI=1S/C22H24FN3O4S/c1-12-18-20(24-11-25-21(18)31-19(12)22(27)29-3)26-16-8-7-13(23)9-17(16)30-15-6-4-5-14(10-15)28-2/h7-9,11,14-15H,4-6,10H2,1-3H3,(H,24,25,26)/t14-,15+/m1/s1
InChIKeyNNCMPFLAMGJSJD-CABCVRRESA-N
XLogP5.01
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421506
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67390263
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421801
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67389956
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 140567670) is methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCC[C@@H](OC)C3)c2c1C.
What is the InChIKey of methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NNCMPFLAMGJSJD-CABCVRRESA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-12-18-20(24-11-25-21(18)31-19(12)22(27)29-3)26-16-8-7-13(23)9-17(16)30-15-6-4-5-14(10-15)28-2/h7-9,11,14-15H,4-6,10H2,1-3H3,(H,24,25,26)/t14-,15+/m1/s1.
What are the key properties of methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 140567670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).