methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H22FN3O4S — CID 159191106

IUPACmethane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESC.COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCOC3)c2c1C
InChIInChI=1S/C19H18FN3O4S.CH4/c1-10-15-17(21-9-22-18(15)28-16(10)19(24)25-2)23-13-4-3-11(20)7-14(13)27-12-5-6-26-8-12;/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,21,22,23);1H4/t12-;/m0./s1
InChIKeyKOCDOCGBMZDWTQ-YDALLXLXSA-N
MW419.48 g/mol
LogP4.47
Rot. Bonds5

About methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 159191106) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID159191106
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Namemethane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESC.COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCOC3)c2c1C
InChIInChI=1S/C19H18FN3O4S.CH4/c1-10-15-17(21-9-22-18(15)28-16(10)19(24)25-2)23-13-4-3-11(20)7-14(13)27-12-5-6-26-8-12;/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,21,22,23);1H4/t12-;/m0./s1
InChIKeyKOCDOCGBMZDWTQ-YDALLXLXSA-N
XLogP4.47
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413023
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
4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182081
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53373805
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
methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
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
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 159191106) is methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is C.COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCOC3)c2c1C.
What is the InChIKey of methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KOCDOCGBMZDWTQ-YDALLXLXSA-N. The full InChI is InChI=1S/C19H18FN3O4S.CH4/c1-10-15-17(21-9-22-18(15)28-16(10)19(24)25-2)23-13-4-3-11(20)7-14(13)27-12-5-6-26-8-12;/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,21,22,23);1H4/t12-;/m0./s1.
What are the key properties of methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 159191106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).