[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid

C34H38F3N7O6 — CID 66589063

About [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid

[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 66589063) has the molecular formula C34H38F3N7O6 and a molecular weight of 697.72 g/mol. Its IUPAC name is [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66589063
• Molecular Formula: C34H38F3N7O6
• Molecular Weight: 697.72 g/mol
• Exact Mass: 697.28
• IUPAC Name: [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)N(CCO)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C32H37N7O4.C2HF3O2/c40-17-16-38(32(41)42)24-8-6-23(7-9-24)29-34-30(37-20-26-10-11-27(21-37)43-26)28-18-33-39(31(28)35-29)25-12-14-36(15-13-25)19-22-4-2-1-3-5-22;3-2(4,5)1(6)7/h1-9,18,25-27,40H,10-17,19-21H2,(H,41,42);(H,6,7)
• InChIKey: DPNPGNCYZSGRPN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 157.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid (CID 66589063) is [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)N(CCO)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.

What is the InChIKey of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DPNPGNCYZSGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4.C2HF3O2/c40-17-16-38(32(41)42)24-8-6-23(7-9-24)29-34-30(37-20-26-10-11-27(21-37)43-26)28-18-33-39(31(28)35-29)25-12-14-36(15-13-25)19-22-4-2-1-3-5-22;3-2(4,5)1(6)7/h1-9,18,25-27,40H,10-17,19-21H2,(H,41,42);(H,6,7).

What are the key properties of [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid?

[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 697.72 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66589063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).