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

C23H28N8O4 — CID 137363043

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

[(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363043) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363043
• Molecular Formula: C23H28N8O4
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.22
• IUPAC Name: [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)[nH]nc4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C23H28N8O4/c1-13-19-21(29-28-13)26-23(27-22(19)31-7-5-6-14(31)11-32)25-18-10-30(12-24-18)15-8-16(33-2)20(35-4)17(9-15)34-3/h8-10,12,14,32H,5-7,11H2,1-4H3,(H2,25,26,27,28,29)/t14-/m0/s1
• InChIKey: QKSRUVHLDJQXES-AWEZNQCLSA-N
• XLogP: 2.58
• TPSA: 135.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137363043) is [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)[nH]nc4n3)c2)cc(OC)c1OC.

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

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

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

[(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 480.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).