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

C27H26F3N7O3 — CID 90974942

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

(3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 90974942) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 90974942
• Molecular Formula: C27H26F3N7O3
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.20
• IUPAC Name: (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: Nc1cccc(COC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1
• InChI: InChI=1S/C27H26F3N7O3/c28-27(29,30)15-37-25-22(11-32-37)24(36-12-20-8-9-21(13-36)40-20)34-23(35-25)17-4-6-19(7-5-17)33-26(38)39-14-16-2-1-3-18(31)10-16/h1-7,10-11,20-21H,8-9,12-15,31H2,(H,33,38)
• InChIKey: GGSSKVJAJPNEPM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 90974942) is (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

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

The canonical SMILES for (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is Nc1cccc(COC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1.

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

The InChIKey is GGSSKVJAJPNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c28-27(29,30)15-37-25-22(11-32-37)24(36-12-20-8-9-21(13-36)40-20)34-23(35-25)17-4-6-19(7-5-17)33-26(38)39-14-16-2-1-3-18(31)10-16/h1-7,10-11,20-21H,8-9,12-15,31H2,(H,33,38).

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

(3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 553.55 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)methyl N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 90974942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).