1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C30H32F4N8O3 — CID 66589103

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4C(F)C5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C30H32F4N8O3/c1-40(2)11-12-45-22-9-7-20(8-10-22)37-29(43)36-19-5-3-18(4-6-19)26-38-27-23(14-35-41(27)17-30(32,33)34)28(39-26)42-21-13-24(31)25(42)16-44-15-21/h3-10,14,21,24-25H,11-13,15-17H2,1-2H3,(H2,36,37,43)
InChIKeyRJJZOTXIOZHTIL-UHFFFAOYSA-N
MW628.63 g/mol
LogP4.96
Rot. Bonds9

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 66589103) has the molecular formula C30H32F4N8O3 and a molecular weight of 628.63 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID66589103
Molecular FormulaC30H32F4N8O3
Molecular Weight628.63 g/mol
Exact Mass628.25
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4C(F)C5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C30H32F4N8O3/c1-40(2)11-12-45-22-9-7-20(8-10-22)37-29(43)36-19-5-3-18(4-6-19)26-38-27-23(14-35-41(27)17-30(32,33)34)28(39-26)42-21-13-24(31)25(42)16-44-15-21/h3-10,14,21,24-25H,11-13,15-17H2,1-2H3,(H2,36,37,43)
InChIKeyRJJZOTXIOZHTIL-UHFFFAOYSA-N
XLogP4.96
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 66589103) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-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-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4C(F)C5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is RJJZOTXIOZHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N8O3/c1-40(2)11-12-45-22-9-7-20(8-10-22)37-29(43)36-19-5-3-18(4-6-19)26-38-27-23(14-35-41(27)17-30(32,33)34)28(39-26)42-21-13-24(31)25(42)16-44-15-21/h3-10,14,21,24-25H,11-13,15-17H2,1-2H3,(H2,36,37,43).
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 628.63 g/mol, XLogP of 4.96, 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-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 66589103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).