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

C21H18F2N6O3S — CID 142498031

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

[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498031) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 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]pyrrolidin-2-yl]methanol.

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]pyrrolidin-2-yl]methanol
• PubChem CID: 142498031
• Molecular Formula: C21H18F2N6O3S
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.11
• 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]pyrrolidin-2-yl]methanol
• SMILES: OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2ccsc2n1
• InChI: InChI=1S/C21H18F2N6O3S/c22-21(23)31-15-4-3-12(8-16(15)32-21)28-9-17(24-11-28)25-18-14-5-7-33-19(14)27-20(26-18)29-6-1-2-13(29)10-30/h3-5,7-9,11,13,30H,1-2,6,10H2,(H,25,26,27)/t13-/m0/s1
• InChIKey: NMMJKVNVDZZPNF-ZDUSSCGKSA-N
• XLogP: 3.90
• TPSA: 97.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	3.90
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]pyrrolidin-2-yl]methanol?

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]pyrrolidin-2-yl]methanol (CID 142498031) is [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

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]pyrrolidin-2-yl]methanol?

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]pyrrolidin-2-yl]methanol is OC[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]pyrrolidin-2-yl]methanol?

The InChIKey is NMMJKVNVDZZPNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c22-21(23)31-15-4-3-12(8-16(15)32-21)28-9-17(24-11-28)25-18-14-5-7-33-19(14)27-20(26-18)29-6-1-2-13(29)10-30/h3-5,7-9,11,13,30H,1-2,6,10H2,(H,25,26,27)/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]pyrrolidin-2-yl]methanol?

[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 472.48 g/mol, XLogP of 3.90, 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]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).