methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H22FN3O5S — CID 58421801

IUPACmethyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCC[C@@H](O)C3O)c2c1C
InChIInChI=1S/C21H22FN3O5S/c1-10-16-19(23-9-24-20(16)31-18(10)21(28)29-2)25-12-7-6-11(22)8-15(12)30-14-5-3-4-13(26)17(14)27/h6-9,13-14,17,26-27H,3-5H2,1-2H3,(H,23,24,25)/t13-,14-,17?/m1/s1
InChIKeyMKUZRZJMSQYVDX-LJNCCCJHSA-N
MW447.49 g/mol
LogP3.32
Rot. Bonds5

About methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58421801) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58421801
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Namemethyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCC[C@@H](O)C3O)c2c1C
InChIInChI=1S/C21H22FN3O5S/c1-10-16-19(23-9-24-20(16)31-18(10)21(28)29-2)25-12-7-6-11(22)8-15(12)30-14-5-3-4-13(26)17(14)27/h6-9,13-14,17,26-27H,3-5H2,1-2H3,(H,23,24,25)/t13-,14-,17?/m1/s1
InChIKeyMKUZRZJMSQYVDX-LJNCCCJHSA-N
XLogP3.32
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58421801) is methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCC[C@@H](O)C3O)c2c1C.
What is the InChIKey of methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MKUZRZJMSQYVDX-LJNCCCJHSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-10-16-19(23-9-24-20(16)31-18(10)21(28)29-2)25-12-7-6-11(22)8-15(12)30-14-5-3-4-13(26)17(14)27/h6-9,13-14,17,26-27H,3-5H2,1-2H3,(H,23,24,25)/t13-,14-,17?/m1/s1.
What are the key properties of methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).