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

C30H34F3N9O3 — CID 57424681

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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(N4C5CNCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C30H34F3N9O3/c1-40(2)11-12-45-24-9-7-21(8-10-24)37-29(43)36-20-5-3-19(4-6-20)26-38-27-25(15-35-41(27)18-30(31,32)33)28(39-26)42-22-13-34-14-23(42)17-44-16-22/h3-10,15,22-23,34H,11-14,16-18H2,1-2H3,(H2,36,37,43)
InChIKeyOCKKJHVJQPASQW-UHFFFAOYSA-N
MW625.66 g/mol
LogP3.82
Rot. Bonds9

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424681) has the molecular formula C30H34F3N9O3 and a molecular weight of 625.66 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID57424681
Molecular FormulaC30H34F3N9O3
Molecular Weight625.66 g/mol
Exact Mass625.27
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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(N4C5CNCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C30H34F3N9O3/c1-40(2)11-12-45-24-9-7-21(8-10-24)37-29(43)36-20-5-3-19(4-6-20)26-38-27-25(15-35-41(27)18-30(31,32)33)28(39-26)42-22-13-34-14-23(42)17-44-16-22/h3-10,15,22-23,34H,11-14,16-18H2,1-2H3,(H2,36,37,43)
InChIKeyOCKKJHVJQPASQW-UHFFFAOYSA-N
XLogP3.82
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.66
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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-oxa-7,9-diazabicyclo[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-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424681) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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-7,9-diazabicyclo[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-7,9-diazabicyclo[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(N4C5CNCC4COC5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is OCKKJHVJQPASQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O3/c1-40(2)11-12-45-24-9-7-21(8-10-24)37-29(43)36-20-5-3-19(4-6-20)26-38-27-25(15-35-41(27)18-30(31,32)33)28(39-26)42-22-13-34-14-23(42)17-44-16-22/h3-10,15,22-23,34H,11-14,16-18H2,1-2H3,(H2,36,37,43).
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(3-oxa-7,9-diazabicyclo[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-7,9-diazabicyclo[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 625.66 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 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-oxa-7,9-diazabicyclo[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 57424681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).