azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone

C25H27FN8O — CID 134440806

IUPACazetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone
SMILESCCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCC4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN8O/c1-5-19-23(17-7-9-18(26)10-8-17)32(4)31-24(19)29-20-13-21(28-14-27-20)34-16(3)22(15(2)30-34)25(35)33-11-6-12-33/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,27,28,29,31)
InChIKeyKLBJDWYXYRROON-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.97
Rot. Bonds6

About azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone

azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone (PubChem CID 134440806) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone
PubChem CID134440806
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Nameazetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone
SMILESCCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCC4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN8O/c1-5-19-23(17-7-9-18(26)10-8-17)32(4)31-24(19)29-20-13-21(28-14-27-20)34-16(3)22(15(2)30-34)25(35)33-11-6-12-33/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,27,28,29,31)
InChIKeyKLBJDWYXYRROON-UHFFFAOYSA-N
XLogP3.97
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone 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 azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?
The IUPAC name of azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone (CID 134440806) is azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?
The canonical SMILES for azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone is CCc1c(Nc2cc(-n3nc(C)c(C(=O)N4CCC4)c3C)ncn2)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?
The InChIKey is KLBJDWYXYRROON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-5-19-23(17-7-9-18(26)10-8-17)32(4)31-24(19)29-20-13-21(28-14-27-20)34-16(3)22(15(2)30-34)25(35)33-11-6-12-33/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,27,28,29,31).
What are the key properties of azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone?
azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone has a molecular weight of 474.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]methanone is sourced from PubChem (CID 134440806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).