1-[4-(dimethylaminocarbamoyl)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

C30H32F3N9O3 — CID 66589039

About 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 66589039) has the molecular formula C30H32F3N9O3 and a molecular weight of 623.64 g/mol. Its IUPAC name is 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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: 66589039
• Molecular Formula: C30H32F3N9O3
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.26
• IUPAC Name: 1-[4-(dimethylaminocarbamoyl)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)NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C30H32F3N9O3/c1-40(2)39-28(43)19-8-12-21(13-9-19)36-29(44)35-20-10-6-18(7-11-20)25-37-26-24(14-34-41(26)17-30(31,32)33)27(38-25)42-22-4-3-5-23(42)16-45-15-22/h6-14,22-23H,3-5,15-17H2,1-2H3,(H,39,43)(H2,35,36,44)
• InChIKey: VFBINSOBVFTDKH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 129.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 66589039) is 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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)NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.

What is the InChIKey of 1-[4-(dimethylaminocarbamoyl)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 VFBINSOBVFTDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O3/c1-40(2)39-28(43)19-8-12-21(13-9-19)36-29(44)35-20-10-6-18(7-11-20)25-37-26-24(14-34-41(26)17-30(31,32)33)27(38-25)42-22-4-3-5-23(42)16-45-15-22/h6-14,22-23H,3-5,15-17H2,1-2H3,(H,39,43)(H2,35,36,44).

What are the key properties of 1-[4-(dimethylaminocarbamoyl)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-(dimethylaminocarbamoyl)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 623.64 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylaminocarbamoyl)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 66589039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).