2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide

C22H20FN5O2S — CID 46954841

IUPAC2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCc1cc(-c2cnc(NCCNC(=O)c3ccccc3F)nc2-c2ccc(C)s2)on1
InChIInChI=1S/C22H20FN5O2S/c1-13-11-18(30-28-13)16-12-26-22(27-20(16)19-8-7-14(2)31-19)25-10-9-24-21(29)15-5-3-4-6-17(15)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyUWESTEAJSSIDMF-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.46
Rot. Bonds7

About 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide

2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 46954841) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID46954841
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCc1cc(-c2cnc(NCCNC(=O)c3ccccc3F)nc2-c2ccc(C)s2)on1
InChIInChI=1S/C22H20FN5O2S/c1-13-11-18(30-28-13)16-12-26-22(27-20(16)19-8-7-14(2)31-19)25-10-9-24-21(29)15-5-3-4-6-17(15)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyUWESTEAJSSIDMF-UHFFFAOYSA-N
XLogP4.46
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-phenyl-N-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)-1,2-oxazole-4-carboxamide
CID 44528630
5-(3-Methyl-1,2-oxazol-5-YL)-4-(5-methylthiophen-2-YL)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95799418
5-(3-Methyl-1,2-oxazol-5-YL)-4-(5-methylthiophen-2-YL)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 95799419
1-[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 145982173
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]-3-methyl-1,2-oxazol-5-amine
CID 155563141
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 162645914
6-{[3-(4-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethyl]-amino}-N-isopropyl-nicotinamide
CID 68442601
6-[(5-Methyl-3-phenyl-isoxazol-4-ylmethyl)-amino]-N-[2-(2-oxo-pyrrolidin-1-yl)-ethyl]-nicotinamide
CID 68459402
6-{[3-(3-Fluoro-phenyl)-5-methyl-isoxazol-4-ylmethyl]-amino}-N-isopropyl-nicotinamide
CID 68937596
N-(5-(5-ethyl-2-(5-methylisoxazol-3-yl)thiazol-4-yl)pyridin-2-yl)-5-fluoro-4-methylnicotinamide
CID 71010065
(2S)-1-N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596432
(2S)-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596686

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide (CID 46954841) is 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide is Cc1cc(-c2cnc(NCCNC(=O)c3ccccc3F)nc2-c2ccc(C)s2)on1.
What is the InChIKey of 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is UWESTEAJSSIDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13-11-18(30-28-13)16-12-26-22(27-20(16)19-8-7-14(2)31-19)25-10-9-24-21(29)15-5-3-4-6-17(15)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide?
2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 437.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 46954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).