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

C23H26FN3O4S — CID 58421621

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

ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58421621) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 58421621
• Molecular Formula: C23H26FN3O4S
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.16
• IUPAC Name: ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCC[C@@H](OC)C3)c2c1C
• InChI: InChI=1S/C23H26FN3O4S/c1-4-30-23(28)20-13(2)19-21(25-12-26-22(19)32-20)27-17-9-8-14(24)10-18(17)31-16-7-5-6-15(11-16)29-3/h8-10,12,15-16H,4-7,11H2,1-3H3,(H,25,26,27)/t15-,16-/m1/s1
• InChIKey: ZIWPVOYTPNOKKZ-HZPDHXFCSA-N
• XLogP: 5.40
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58421621) is ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCC[C@@H](OC)C3)c2c1C.

What is the InChIKey of ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZIWPVOYTPNOKKZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-4-30-23(28)20-13(2)19-21(25-12-26-22(19)32-20)27-17-9-8-14(24)10-18(17)31-16-7-5-6-15(11-16)29-3/h8-10,12,15-16H,4-7,11H2,1-3H3,(H,25,26,27)/t15-,16-/m1/s1.

What are the key properties of ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58421621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).