[(2S)-1-[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

C27H34N8O5 — CID 142498181

About [(2S)-1-[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-[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 142498181) has the molecular formula C27H34N8O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is [(2S)-1-[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-[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: 142498181
• Molecular Formula: C27H34N8O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.27
• IUPAC Name: [(2S)-1-[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)nc4c3cnn4C3CCCCO3)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H34N8O5/c1-37-20-11-18(12-21(38-2)24(20)39-3)33-14-22(28-16-33)30-25-19-13-29-35(23-8-4-5-10-40-23)26(19)32-27(31-25)34-9-6-7-17(34)15-36/h11-14,16-17,23,36H,4-10,15H2,1-3H3,(H,30,31,32)/t17-,23?/m0/s1
• InChIKey: UCJYOPZOCKYJCZ-NVHKAFQKSA-N
• XLogP: 3.44
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[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-[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 142498181) is [(2S)-1-[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-[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-[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)nc4c3cnn4C3CCCCO3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[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 UCJYOPZOCKYJCZ-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H34N8O5/c1-37-20-11-18(12-21(38-2)24(20)39-3)33-14-22(28-16-33)30-25-19-13-29-35(23-8-4-5-10-40-23)26(19)32-27(31-25)34-9-6-7-17(34)15-36/h11-14,16-17,23,36H,4-10,15H2,1-3H3,(H,30,31,32)/t17-,23?/m0/s1.

What are the key properties of [(2S)-1-[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-[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 550.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[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 142498181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).