1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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

C30H33F3N8O3 — CID 57424703

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 57424703) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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: 57424703
• Molecular Formula: C30H33F3N8O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.26
• IUPAC Name: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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)Nc2ccc(-c3nc(N4CC5CCC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C30H33F3N8O3/c1-39(2)13-14-43-23-10-7-21(8-11-23)36-29(42)35-20-5-3-19(4-6-20)26-37-27(40-16-24-12-9-22(40)17-44-24)25-15-34-41(28(25)38-26)18-30(31,32)33/h3-8,10-11,15,22,24H,9,12-14,16-18H2,1-2H3,(H2,35,36,42)
• InChIKey: QMRXFIZFLAZOLL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 57424703) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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)Nc2ccc(-c3nc(N4CC5CCC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.

What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 QMRXFIZFLAZOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-39(2)13-14-43-23-10-7-21(8-11-23)36-29(42)35-20-5-3-19(4-6-20)26-37-27(40-16-24-12-9-22(40)17-44-24)25-15-34-41(28(25)38-26)18-30(31,32)33/h3-8,10-11,15,22,24H,9,12-14,16-18H2,1-2H3,(H2,35,36,42).

What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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?

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 610.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[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 57424703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).