4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C21H22FN3O4S — CID 58421506

IUPAC4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCO[C@@H]1CCC[C@@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1
InChIInChI=1S/C21H22FN3O4S/c1-11-17-19(23-10-24-20(17)30-18(11)21(26)27)25-15-7-6-12(22)8-16(15)29-14-5-3-4-13(9-14)28-2/h6-8,10,13-14H,3-5,9H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,14-/m1/s1
InChIKeyRENKSYXPKXRFRD-ZIAGYGMSSA-N
MW431.49 g/mol
LogP4.92
Rot. Bonds6

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

4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 58421506) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID58421506
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCO[C@@H]1CCC[C@@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1
InChIInChI=1S/C21H22FN3O4S/c1-11-17-19(23-10-24-20(17)30-18(11)21(26)27)25-15-7-6-12(22)8-16(15)29-14-5-3-4-13(9-14)28-2/h6-8,10,13-14H,3-5,9H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,14-/m1/s1
InChIKeyRENKSYXPKXRFRD-ZIAGYGMSSA-N
XLogP4.92
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 67389815
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-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67390263
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67389956
4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 76781868
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
4-[2-[[(3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421630
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 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 58421506) is 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is CO[C@@H]1CCC[C@@H](Oc2cc(F)ccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1.
What is the InChIKey of 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RENKSYXPKXRFRD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-11-17-19(23-10-24-20(17)30-18(11)21(26)27)25-15-7-6-12(22)8-16(15)29-14-5-3-4-13(9-14)28-2/h6-8,10,13-14H,3-5,9H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,14-/m1/s1.
What are the key properties of 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 58421506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).