methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C19H19FN4O3S — CID 58413134

About methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58413134) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 58413134
• Molecular Formula: C19H19FN4O3S
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.12
• IUPAC Name: methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCNC3)c2c1C
• InChI: InChI=1S/C19H19FN4O3S/c1-10-15-17(22-9-23-18(15)28-16(10)19(25)26-2)24-13-4-3-11(20)7-14(13)27-12-5-6-21-8-12/h3-4,7,9,12,21H,5-6,8H2,1-2H3,(H,22,23,24)/t12-/m1/s1
• InChIKey: AAYDPGUAZXNVQR-GFCCVEGCSA-N
• XLogP: 3.41
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58413134) is methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCNC3)c2c1C.

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

The InChIKey is AAYDPGUAZXNVQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-10-15-17(22-9-23-18(15)28-16(10)19(25)26-2)24-13-4-3-11(20)7-14(13)27-12-5-6-21-8-12/h3-4,7,9,12,21H,5-6,8H2,1-2H3,(H,22,23,24)/t12-/m1/s1.

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

methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58413134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).