N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide

C22H26FN7O — CID 44578692

IUPACN-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C22H26FN7O/c1-13(2)30-14(3)24-10-20(30)21-19(23)9-25-22(28-21)27-16-5-7-18(8-6-16)29-11-17(12-29)26-15(4)31/h5-10,13,17H,11-12H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyTUCLZQAUTAVVBA-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.44
Rot. Bonds6

About N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide

N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide (PubChem CID 44578692) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide
PubChem CID44578692
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC NameN-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C22H26FN7O/c1-13(2)30-14(3)24-10-20(30)21-19(23)9-25-22(28-21)27-16-5-7-18(8-6-16)29-11-17(12-29)26-15(4)31/h5-10,13,17H,11-12H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyTUCLZQAUTAVVBA-UHFFFAOYSA-N
XLogP3.44
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
CID 11270500
N-((R)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)pyrrolidin-3-yl)acetamide
CID 44578693
EGFR ligand-2
CID 162356156
1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162356161
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-5-fluoropyrimidine
CID 11315446
2-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidine
CID 11316094
1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone
CID 11442383
2-{4-[4-(2-Dimethylaminoacetyl)piperazin-1-yl]anilino}-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidine
CID 44578649
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)pyrimidine
CID 44578651
4-N,4-N-dimethyl-1-N-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
CID 133107905
N-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]acetamide
CID 71457188
N-[3-[2-[4-(4-acetyl-3-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 134144225

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide (CID 44578692) is N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide is CC(=O)NC1CN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1.
What is the InChIKey of N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide?
The InChIKey is TUCLZQAUTAVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-13(2)30-14(3)24-10-20(30)21-19(23)9-25-22(28-21)27-16-5-7-18(8-6-16)29-11-17(12-29)26-15(4)31/h5-10,13,17H,11-12H2,1-4H3,(H,26,31)(H,25,27,28).
What are the key properties of N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide?
N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 44578692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).