(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C21H17F2N7O3S — CID 142498798

About (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498798) has the molecular formula C21H17F2N7O3S and a molecular weight of 485.48 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498798
• Molecular Formula: C21H17F2N7O3S
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.11
• IUPAC Name: (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2ccsc2n1
• InChI: InChI=1S/C21H17F2N7O3S/c22-21(23)32-14-4-3-11(8-15(14)33-21)29-9-16(25-10-29)26-18-12-5-7-34-19(12)28-20(27-18)30-6-1-2-13(30)17(24)31/h3-5,7-10,13H,1-2,6H2,(H2,24,31)(H,26,27,28)/t13-/m0/s1
• InChIKey: ICXFHHRISUESGN-ZDUSSCGKSA-N
• XLogP: 3.40
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498798) is (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2ccsc2n1.

What is the InChIKey of (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ICXFHHRISUESGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17F2N7O3S/c22-21(23)32-14-4-3-11(8-15(14)33-21)29-9-16(25-10-29)26-18-12-5-7-34-19(12)28-20(27-18)30-6-1-2-13(30)17(24)31/h3-5,7-10,13H,1-2,6H2,(H2,24,31)(H,26,27,28)/t13-/m0/s1.

What are the key properties of (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).