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

C60H68F3N15O6 — CID 91297868

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

[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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate (PubChem CID 91297868) has the molecular formula C60H68F3N15O6 and a molecular weight of 1152.30 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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate.

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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 91297868
• Molecular Formula: C60H68F3N15O6
• Molecular Weight: 1152.30 g/mol
• Exact Mass: 1151.54
• 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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate
• SMILES: O=C(Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)N(CCO)N(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(CC(F)(F)F)CC4)c3n2)cc1)C1CC1
• InChI: InChI=1S/C60H68F3N15O6/c61-60(62,63)37-72-26-22-43(23-27-72)77-56-50(31-65-77)54(73-33-46-16-17-47(34-73)82-46)67-52(69-56)39-6-10-41(11-7-39)66-58(80)78(44-12-13-44)75(28-29-79)59(81)84-45-14-8-40(9-15-45)53-68-55(74-35-48-18-19-49(36-74)83-48)51-30-64-76(57(51)70-53)42-20-24-71(25-21-42)32-38-4-2-1-3-5-38/h1-11,14-15,30-31,42-44,46-49,79H,12-13,16-29,32-37H2,(H,66,80)
• InChIKey: YKPOTFOMNVQELF-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 200.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.30
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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

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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate (CID 91297868) 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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate.

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

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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate is O=C(Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)N(CCO)N(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(CC(F)(F)F)CC4)c3n2)cc1)C1CC1.

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

The InChIKey is YKPOTFOMNVQELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68F3N15O6/c61-60(62,63)37-72-26-22-43(23-27-72)77-56-50(31-65-77)54(73-33-46-16-17-47(34-73)82-46)67-52(69-56)39-6-10-41(11-7-39)66-58(80)78(44-12-13-44)75(28-29-79)59(81)84-45-14-8-40(9-15-45)53-68-55(74-35-48-18-19-49(36-74)83-48)51-30-64-76(57(51)70-53)42-20-24-71(25-21-42)32-38-4-2-1-3-5-38/h1-11,14-15,30-31,42-44,46-49,79H,12-13,16-29,32-37H2,(H,66,80).

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

[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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate has a molecular weight of 1152.30 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 18 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] N-[cyclopropyl-[[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 91297868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).