1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

C23H21F4N9O2 — CID 162386245

IUPAC1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
SMILESCN1CC(n2nc(-c3ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H21F4N9O2/c1-35-8-12(9-35)36-20-17(19(28)29-10-30-20)18(33-36)11-2-3-14(13(24)6-11)31-21(37)32-16-7-15(38-34-16)22(4-5-22)23(25,26)27/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,28,29,30)(H2,31,32,34,37)
InChIKeyUKJVQMJZVQRSCS-UHFFFAOYSA-N
MW531.47 g/mol
LogP3.93
Rot. Bonds5

About 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (PubChem CID 162386245) has the molecular formula C23H21F4N9O2 and a molecular weight of 531.47 g/mol. Its IUPAC name is 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
PubChem CID162386245
Molecular FormulaC23H21F4N9O2
Molecular Weight531.47 g/mol
Exact Mass531.18
IUPAC Name1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
SMILESCN1CC(n2nc(-c3ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H21F4N9O2/c1-35-8-12(9-35)36-20-17(19(28)29-10-30-20)18(33-36)11-2-3-14(13(24)6-11)31-21(37)32-16-7-15(38-34-16)22(4-5-22)23(25,26)27/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,28,29,30)(H2,31,32,34,37)
InChIKeyUKJVQMJZVQRSCS-UHFFFAOYSA-N
XLogP3.93
TPSA140.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (CID 162386245) is 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is CN1CC(n2nc(-c3ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The InChIKey is UKJVQMJZVQRSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N9O2/c1-35-8-12(9-35)36-20-17(19(28)29-10-30-20)18(33-36)11-2-3-14(13(24)6-11)31-21(37)32-16-7-15(38-34-16)22(4-5-22)23(25,26)27/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,28,29,30)(H2,31,32,34,37).
What are the key properties of 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea has a molecular weight of 531.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-(1-methylazetidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 162386245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).