1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C30H33F3N8O4 — CID 57424704

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C30H33F3N8O4/c1-39(2)11-12-45-24-9-7-21(8-10-24)36-29(42)35-20-5-3-19(4-6-20)26-37-27-25(13-34-40(27)18-30(31,32)33)28(38-26)41-22-14-43-16-23(41)17-44-15-22/h3-10,13,22-23H,11-12,14-18H2,1-2H3,(H2,35,36,42)
InChIKeyOSGQEEGQMFEXAB-UHFFFAOYSA-N
MW626.64 g/mol
LogP4.24
Rot. Bonds9

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-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-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424704) has the molecular formula C30H33F3N8O4 and a molecular weight of 626.64 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-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 Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID57424704
Molecular FormulaC30H33F3N8O4
Molecular Weight626.64 g/mol
Exact Mass626.26
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C30H33F3N8O4/c1-39(2)11-12-45-24-9-7-21(8-10-24)36-29(42)35-20-5-3-19(4-6-20)26-37-27-25(13-34-40(27)18-30(31,32)33)28(38-26)41-22-14-43-16-23(41)17-44-15-22/h3-10,13,22-23H,11-12,14-18H2,1-2H3,(H2,35,36,42)
InChIKeyOSGQEEGQMFEXAB-UHFFFAOYSA-N
XLogP4.24
TPSA118.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-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-(3,7-dioxa-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-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424704) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-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-(3,7-dioxa-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-(3,7-dioxa-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(N4C5COCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-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 OSGQEEGQMFEXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O4/c1-39(2)11-12-45-24-9-7-21(8-10-24)36-29(42)35-20-5-3-19(4-6-20)26-37-27-25(13-34-40(27)18-30(31,32)33)28(38-26)41-22-14-43-16-23(41)17-44-15-22/h3-10,13,22-23H,11-12,14-18H2,1-2H3,(H2,35,36,42).
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-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-(3,7-dioxa-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 626.64 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3,7-dioxa-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 57424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).