[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)-N-[methyl-[[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]carbamoyl]amino]carbamate

C43H43F6N13O6 — CID 91565487

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)-N-[methyl-[[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]carbamoyl]amino]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)-N-[methyl-[[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]carbamoyl]amino]carbamate (PubChem CID 91565487) has the molecular formula C43H43F6N13O6 and a molecular weight of 951.89 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)-N-[methyl-[[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]carbamoyl]amino]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)-N-[methyl-[[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]carbamoyl]amino]carbamate
• PubChem CID: 91565487
• Molecular Formula: C43H43F6N13O6
• Molecular Weight: 951.89 g/mol
• Exact Mass: 951.34
• 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)-N-[methyl-[[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]carbamoyl]amino]carbamate
• SMILES: CN(C(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)N(CCO)C(=O)Oc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C43H43F6N13O6/c1-57(40(64)52-26-6-2-24(3-7-26)34-53-36-32(16-50-58(36)22-42(44,45)46)38(55-34)61-27-8-9-28(61)19-66-18-27)60(14-15-63)41(65)68-31-12-4-25(5-13-31)35-54-37-33(17-51-59(37)23-43(47,48)49)39(56-35)62-29-10-11-30(62)21-67-20-29/h2-7,12-13,16-17,27-30,63H,8-11,14-15,18-23H2,1H3,(H,52,64)
• InChIKey: YXGINFFCXSECSG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 194.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.89
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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)-N-[methyl-[[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]carbamoyl]amino]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)-N-[methyl-[[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]carbamoyl]amino]carbamate (CID 91565487) 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)-N-[methyl-[[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]carbamoyl]amino]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)-N-[methyl-[[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]carbamoyl]amino]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)-N-[methyl-[[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]carbamoyl]amino]carbamate is CN(C(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)N(CCO)C(=O)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)-N-[methyl-[[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]carbamoyl]amino]carbamate?

The InChIKey is YXGINFFCXSECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F6N13O6/c1-57(40(64)52-26-6-2-24(3-7-26)34-53-36-32(16-50-58(36)22-42(44,45)46)38(55-34)61-27-8-9-28(61)19-66-18-27)60(14-15-63)41(65)68-31-12-4-25(5-13-31)35-54-37-33(17-51-59(37)23-43(47,48)49)39(56-35)62-29-10-11-30(62)21-67-20-29/h2-7,12-13,16-17,27-30,63H,8-11,14-15,18-23H2,1H3,(H,52,64).

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)-N-[methyl-[[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]carbamoyl]amino]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)-N-[methyl-[[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]carbamoyl]amino]carbamate has a molecular weight of 951.89 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 16 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)-N-[methyl-[[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]carbamoyl]amino]carbamate is sourced from PubChem (CID 91565487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).