[3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol

C29H42N8O2 — CID 134342273

About [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol

[3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol (PubChem CID 134342273) has the molecular formula C29H42N8O2 and a molecular weight of 534.71 g/mol. Its IUPAC name is [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol.

Molecular Properties

• Compound Name: [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol
• PubChem CID: 134342273
• Molecular Formula: C29H42N8O2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.34
• IUPAC Name: [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol
• SMILES: Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NCC5(CO)COC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C
• InChI: InChI=1S/C29H42N8O2/c1-19-22-13-36(26-25-24(31-21(3)32-26)20(2)33-35(25)4)12-5-23(22)37(34-19)15-27-6-9-29(10-7-27,11-8-27)30-14-28(16-38)17-39-18-28/h30,38H,5-18H2,1-4H3
• InChIKey: KCXQGDQXSDDWLD-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 106.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol?

The IUPAC name of [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol (CID 134342273) is [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol.

What is the SMILES notation for [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol?

The canonical SMILES for [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol is Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NCC5(CO)COC5)(CC3)CC4)C2)c2c(n1)c(C)nn2C.

What is the InChIKey of [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol?

The InChIKey is KCXQGDQXSDDWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O2/c1-19-22-13-36(26-25-24(31-21(3)32-26)20(2)33-35(25)4)12-5-23(22)37(34-19)15-27-6-9-29(10-7-27,11-8-27)30-14-28(16-38)17-39-18-28/h30,38H,5-18H2,1-4H3.

What are the key properties of [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol?

[3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol has a molecular weight of 534.71 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 134342273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).