[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate

C22H23F3N6O4 — CID 90895863

About [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate

[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate (PubChem CID 90895863) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate
• PubChem CID: 90895863
• Molecular Formula: C22H23F3N6O4
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.17
• IUPAC Name: [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate
• SMILES: O=C(NCCO)Oc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C22H23F3N6O4/c23-22(24,25)12-30-19-17(9-27-30)20(31-14-3-4-15(31)11-34-10-14)29-18(28-19)13-1-5-16(6-2-13)35-21(33)26-7-8-32/h1-2,5-6,9,14-15,32H,3-4,7-8,10-12H2,(H,26,33)
• InChIKey: QMZJSPCCNUZUJV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

The IUPAC name of [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate (CID 90895863) is [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

The canonical SMILES for [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate is O=C(NCCO)Oc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

The InChIKey is QMZJSPCCNUZUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c23-22(24,25)12-30-19-17(9-27-30)20(31-14-3-4-15(31)11-34-10-14)29-18(28-19)13-1-5-16(6-2-13)35-21(33)26-7-8-32/h1-2,5-6,9,14-15,32H,3-4,7-8,10-12H2,(H,26,33).

What are the key properties of [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate?

[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate has a molecular weight of 492.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 90895863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).