2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol

C27H34F3N7O — CID 156688644

About 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol

2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol (PubChem CID 156688644) has the molecular formula C27H34F3N7O and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
• PubChem CID: 156688644
• Molecular Formula: C27H34F3N7O
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
• SMILES: CC(C)(O)C1CCN(c2nc(N[C@H]3CN4CCC3CC4)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H34F3N7O/c1-26(2,38)18-8-12-36(13-9-18)23-21-15-31-37(20-5-3-4-19(14-20)27(28,29)30)24(21)34-25(33-23)32-22-16-35-10-6-17(22)7-11-35/h3-5,14-15,17-18,22,38H,6-13,16H2,1-2H3,(H,32,33,34)/t22-/m0/s1
• InChIKey: OOMZNZDUEFHPIZ-QFIPXVFZSA-N
• XLogP: 4.33
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol (CID 156688644) is 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(c2nc(N[C@H]3CN4CCC3CC4)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?

The InChIKey is OOMZNZDUEFHPIZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34F3N7O/c1-26(2,38)18-8-12-36(13-9-18)23-21-15-31-37(20-5-3-4-19(14-20)27(28,29)30)24(21)34-25(33-23)32-22-16-35-10-6-17(22)7-11-35/h3-5,14-15,17-18,22,38H,6-13,16H2,1-2H3,(H,32,33,34)/t22-/m0/s1.

What are the key properties of 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol?

2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol has a molecular weight of 529.61 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 156688644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).