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

C28H36N8O5 — CID 142498581

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

[(2S)-1-[3-methyl-1-(oxan-2-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498581) has the molecular formula C28H36N8O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(2S)-1-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498581
• Molecular Formula: C28H36N8O5
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.28
• IUPAC Name: [(2S)-1-[3-methyl-1-(oxan-2-yl)-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)nc4c3c(C)nn4C3CCCCO3)c2)cc(OC)c1OC
• InChI: InChI=1S/C28H36N8O5/c1-17-24-26(30-22-14-34(16-29-22)19-12-20(38-2)25(40-4)21(13-19)39-3)31-28(35-10-7-8-18(35)15-37)32-27(24)36(33-17)23-9-5-6-11-41-23/h12-14,16,18,23,37H,5-11,15H2,1-4H3,(H,30,31,32)/t18-,23?/m0/s1
• InChIKey: KMJLTTOMRHZSAL-XNUZUHMRSA-N
• XLogP: 3.75
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (CID 142498581) is [(2S)-1-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-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-[3-methyl-1-(oxan-2-yl)-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)nc4c3c(C)nn4C3CCCCO3)c2)cc(OC)c1OC.

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

The InChIKey is KMJLTTOMRHZSAL-XNUZUHMRSA-N. The full InChI is InChI=1S/C28H36N8O5/c1-17-24-26(30-22-14-34(16-29-22)19-12-20(38-2)25(40-4)21(13-19)39-3)31-28(35-10-7-8-18(35)15-37)32-27(24)36(33-17)23-9-5-6-11-41-23/h12-14,16,18,23,37H,5-11,15H2,1-4H3,(H,30,31,32)/t18-,23?/m0/s1.

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

[(2S)-1-[3-methyl-1-(oxan-2-yl)-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 564.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-methyl-1-(oxan-2-yl)-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 142498581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).