4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C17H14F3N3O3S — CID 58413241

IUPAC4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12
InChIInChI=1S/C17H14F3N3O3S/c1-8-13-15(21-7-22-16(13)27-14(8)17(24)25)23-11-3-2-9(20)4-12(11)26-10(5-18)6-19/h2-4,7,10H,5-6H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyFRGARKJLNFHDAI-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.27
Rot. Bonds7

About 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 58413241) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID58413241
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12
InChIInChI=1S/C17H14F3N3O3S/c1-8-13-15(21-7-22-16(13)27-14(8)17(24)25)23-11-3-2-9(20)4-12(11)26-10(5-18)6-19/h2-4,7,10H,5-6H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyFRGARKJLNFHDAI-UHFFFAOYSA-N
XLogP4.27
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(Dimethylamino)propyl)-4-((4-fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44634490
Methyl 4-(4-fluoro-2-isopropoxyphenylamino)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46182043
4-((4-Fluoro-2-isopropoxyphenyl)amino)-5-methylthieno(2,3-d)pyrimidine-6-carboxylic acid
CID 46182661
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808107
Ethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 733570
[5-(4-Fluorophenyl)thiopheno[3,2-e]pyrimidin-4-yl](2-methoxyphenyl)amine
CID 1194680
4-(4-Methoxyanilino)-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 2378150
Ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3236884
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6615512
N-(2-ethoxyphenyl)-2,5-dimethyl-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 6615571
4-[(4-Fluorophenyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855509
4-(4-Fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 122194697

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 58413241) is 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c12.
What is the InChIKey of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FRGARKJLNFHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-8-13-15(21-7-22-16(13)27-14(8)17(24)25)23-11-3-2-9(20)4-12(11)26-10(5-18)6-19/h2-4,7,10H,5-6H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-difluoropropan-2-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 58413241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).