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

C31H35F3N8O3 — CID 57424702

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

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424702) has the molecular formula C31H35F3N8O3 and a molecular weight of 624.67 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-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-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 57424702
• Molecular Formula: C31H35F3N8O3
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.28
• IUPAC Name: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C31H35F3N8O3/c1-40(2)14-15-45-25-12-10-22(11-13-25)37-30(43)36-21-8-6-20(7-9-21)27-38-28-26(16-35-41(28)19-31(32,33)34)29(39-27)42-23-4-3-5-24(42)18-44-17-23/h6-13,16,23-24H,3-5,14-15,17-19H2,1-2H3,(H2,36,37,43)
• InChIKey: XMHYRRKTDLIJCB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	5.40
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-(3-oxa-9-azabicyclo[3.3.1]nonan-9-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-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424702) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-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-(3-oxa-9-azabicyclo[3.3.1]nonan-9-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-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.

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

The InChIKey is XMHYRRKTDLIJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O3/c1-40(2)14-15-45-25-12-10-22(11-13-25)37-30(43)36-21-8-6-20(7-9-21)27-38-28-26(16-35-41(28)19-31(32,33)34)29(39-27)42-23-4-3-5-24(42)18-44-17-23/h6-13,16,23-24H,3-5,14-15,17-19H2,1-2H3,(H2,36,37,43).

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

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 624.67 g/mol, XLogP of 5.40, 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-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).