3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C61H66F6N16O6 — CID 91276859

About 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 91276859) has the molecular formula C61H66F6N16O6 and a molecular weight of 1233.29 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 91276859
• Molecular Formula: C61H66F6N16O6
• Molecular Weight: 1233.29 g/mol
• Exact Mass: 1232.53
• IUPAC Name: 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CN(C)CCOc1ccc(NC(=O)N(c2ccc(-c3nc(N4CC5CCC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)N(C(=O)Nc2ccc(OCCN(C)C)cc2)c2ccc(-c3nc(N4C5CCCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C61H66F6N16O6/c1-76(2)26-28-87-47-21-12-40(13-22-47)70-58(84)82(42-16-8-38(9-17-42)52-72-54(78-32-49-25-20-44(78)35-89-49)50-30-68-79(55(50)73-52)36-60(62,63)64)83(59(85)71-41-14-23-48(24-15-41)88-29-27-77(3)4)43-18-10-39(11-19-43)53-74-56-51(31-69-80(56)37-61(65,66)67)57(75-53)81-45-6-5-7-46(81)34-86-33-45/h8-19,21-24,30-31,44-46,49H,5-7,20,25-29,32-37H2,1-4H3,(H,70,84)(H,71,85)
• InChIKey: XPUHYYNYRWMDJR-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 201.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.29
LogP ≤ 5	10.12
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 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 91276859) is 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN(C)CCOc1ccc(NC(=O)N(c2ccc(-c3nc(N4CC5CCC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)N(C(=O)Nc2ccc(OCCN(C)C)cc2)c2ccc(-c3nc(N4C5CCCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.

What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is XPUHYYNYRWMDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66F6N16O6/c1-76(2)26-28-87-47-21-12-40(13-22-47)70-58(84)82(42-16-8-38(9-17-42)52-72-54(78-32-49-25-20-44(78)35-89-49)50-30-68-79(55(50)73-52)36-60(62,63)64)83(59(85)71-41-14-23-48(24-15-41)88-29-27-77(3)4)43-18-10-39(11-19-43)53-74-56-51(31-69-80(56)37-61(65,66)67)57(75-53)81-45-6-5-7-46(81)34-86-33-45/h8-19,21-24,30-31,44-46,49H,5-7,20,25-29,32-37H2,1-4H3,(H,70,84)(H,71,85).

What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 1233.29 g/mol, XLogP of 10.12, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[N-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]anilino]-1-[4-[4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 91276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).