[(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol

C23H28N8O4 — CID 137363171

About [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363171) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363171
• Molecular Formula: C23H28N8O4
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.22
• IUPAC Name: [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3cnn4C)c2)cc(OC)c1OC
• InChI: InChI=1S/C23H28N8O4/c1-29-22-16(10-25-29)21(27-23(28-22)31-7-5-6-14(31)12-32)26-19-11-30(13-24-19)15-8-17(33-2)20(35-4)18(9-15)34-3/h8-11,13-14,32H,5-7,12H2,1-4H3,(H,26,27,28)/t14-/m0/s1
• InChIKey: CRBUWBDWLFFDRI-AWEZNQCLSA-N
• XLogP: 2.28
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (CID 137363171) is [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3cnn4C)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

The InChIKey is CRBUWBDWLFFDRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28N8O4/c1-29-22-16(10-25-29)21(27-23(28-22)31-7-5-6-14(31)12-32)26-19-11-30(13-24-19)15-8-17(33-2)20(35-4)18(9-15)34-3/h8-11,13-14,32H,5-7,12H2,1-4H3,(H,26,27,28)/t14-/m0/s1.

What are the key properties of [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol has a molecular weight of 480.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-methyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).