[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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate

C54H50F6N14O6 — CID 90960614

About [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate

[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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate (PubChem CID 90960614) has the molecular formula C54H50F6N14O6 and a molecular weight of 1105.07 g/mol. Its IUPAC name is [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate.

Molecular Properties

• Compound Name: [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate
• PubChem CID: 90960614
• Molecular Formula: C54H50F6N14O6
• Molecular Weight: 1105.07 g/mol
• Exact Mass: 1104.39
• IUPAC Name: [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate
• SMILES: Nc1cccc(CN(C(=O)Oc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)N(C(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c2cccc(CO)c2)c1
• InChI: InChI=1S/C54H50F6N14O6/c55-53(56,57)29-71-49-43(21-62-71)47(69-24-39-15-16-40(25-69)78-39)65-45(67-49)33-7-11-36(12-8-33)64-51(76)74(37-6-2-4-32(20-37)28-75)73(23-31-3-1-5-35(61)19-31)52(77)80-38-13-9-34(10-14-38)46-66-48(70-26-41-17-18-42(27-70)79-41)44-22-63-72(50(44)68-46)30-54(58,59)60/h1-14,19-22,39-42,75H,15-18,23-30,61H2,(H,64,76)
• InChIKey: DIPVXTMFFDMAMV-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 220.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.07
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate?

The IUPAC name of [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate (CID 90960614) is [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate.

What is the SMILES notation for [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate?

The canonical SMILES for [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate is Nc1cccc(CN(C(=O)Oc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)N(C(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c2cccc(CO)c2)c1.

What is the InChIKey of [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate?

The InChIKey is DIPVXTMFFDMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F6N14O6/c55-53(56,57)29-71-49-43(21-62-71)47(69-24-39-15-16-40(25-69)78-39)65-45(67-49)33-7-11-36(12-8-33)64-51(76)74(37-6-2-4-32(20-37)28-75)73(23-31-3-1-5-35(61)19-31)52(77)80-38-13-9-34(10-14-38)46-66-48(70-26-41-17-18-42(27-70)79-41)44-22-63-72(50(44)68-46)30-54(58,59)60/h1-14,19-22,39-42,75H,15-18,23-30,61H2,(H,64,76).

What are the key properties of [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate?

[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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate has a molecular weight of 1105.07 g/mol, XLogP of 8.89, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [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] N-[(3-aminophenyl)methyl]-N-[3-(hydroxymethyl)-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]carbamoyl]anilino]carbamate is sourced from PubChem (CID 90960614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).