4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H25FN6O3S — CID 58413013

About 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413013) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413013
• Molecular Formula: C22H25FN6O3S
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.17
• IUPAC Name: 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)CN(C)C)C3)c12
• InChI: InChI=1S/C22H25FN6O3S/c1-12-18-21(25-11-26-22(18)33-19(12)20(24)31)27-15-5-4-13(23)8-16(15)32-14-6-7-29(9-14)17(30)10-28(2)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H2,24,31)(H,25,26,27)
• InChIKey: POTCNDAYHDXXFA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413013) is 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)CN(C)C)C3)c12.

What is the InChIKey of 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is POTCNDAYHDXXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-12-18-21(25-11-26-22(18)33-19(12)20(24)31)27-15-5-4-13(23)8-16(15)32-14-6-7-29(9-14)17(30)10-28(2)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H2,24,31)(H,25,26,27).

What are the key properties of 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).