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

C26H34N8O4 — CID 142498522

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

[(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498522) has the molecular formula C26H34N8O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498522
• Molecular Formula: C26H34N8O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.27
• IUPAC Name: [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C(C)C)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H34N8O4/c1-15(2)34-25-22(16(3)31-34)24(33-9-7-8-17(33)13-35)29-26(30-25)28-21-12-32(14-27-21)18-10-19(36-4)23(38-6)20(11-18)37-5/h10-12,14-15,17,35H,7-9,13H2,1-6H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: JMZUUZSZRUFXRE-KRWDZBQOSA-N
• XLogP: 3.63
• TPSA: 124.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498522) is [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C(C)C)c4n3)c2)cc(OC)c1OC.

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

The InChIKey is JMZUUZSZRUFXRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34N8O4/c1-15(2)34-25-22(16(3)31-34)24(33-9-7-8-17(33)13-35)29-26(30-25)28-21-12-32(14-27-21)18-10-19(36-4)23(38-6)20(11-18)37-5/h10-12,14-15,17,35H,7-9,13H2,1-6H3,(H,28,29,30)/t17-/m0/s1.

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

[(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 522.61 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-methyl-1-propan-2-yl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).