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

C22H26N8O4 — CID 142498506

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

[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498506) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498506
• Molecular Formula: C22H26N8O4
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.21
• IUPAC Name: [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4[nH]ncc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C22H26N8O4/c1-32-16-7-14(8-17(33-2)19(16)34-3)29-10-18(23-12-29)25-20-15-9-24-28-21(15)27-22(26-20)30-6-4-5-13(30)11-31/h7-10,12-13,31H,4-6,11H2,1-3H3,(H2,24,25,26,27,28)/t13-/m0/s1
• InChIKey: UVZVGHJHVCTUCW-ZDUSSCGKSA-N
• XLogP: 2.27
• TPSA: 135.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol (CID 142498506) is [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4[nH]ncc34)c2)cc(OC)c1OC.

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

The InChIKey is UVZVGHJHVCTUCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-32-16-7-14(8-17(33-2)19(16)34-3)29-10-18(23-12-29)25-20-15-9-24-28-21(15)27-22(26-20)30-6-4-5-13(30)11-31/h7-10,12-13,31H,4-6,11H2,1-3H3,(H2,24,25,26,27,28)/t13-/m0/s1.

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

[(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol has a molecular weight of 466.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).