4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide

C20H24FN7O2 — CID 177344203

IUPAC4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C)c(N(C=O)CCCCC#N)n1
InChIInChI=1S/C20H24FN7O2/c1-13-9-14(18(23)30)15(21)10-16(13)25-20-24-11-17(27(2)3)19(26-20)28(12-29)8-6-4-5-7-22/h9-12H,4-6,8H2,1-3H3,(H2,23,30)(H,24,25,26)
InChIKeyFTGUEKTZZCASFA-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.49
Rot. Bonds10

About 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide

4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide (PubChem CID 177344203) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
PubChem CID177344203
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C)c(N(C=O)CCCCC#N)n1
InChIInChI=1S/C20H24FN7O2/c1-13-9-14(18(23)30)15(21)10-16(13)25-20-24-11-17(27(2)3)19(26-20)28(12-29)8-6-4-5-7-22/h9-12H,4-6,8H2,1-3H3,(H2,23,30)(H,24,25,26)
InChIKeyFTGUEKTZZCASFA-UHFFFAOYSA-N
XLogP2.49
TPSA128.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 177338710
2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
CID 177344187
CID 178120173
CID 178120173
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156571325

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide (CID 177344203) is 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C)c(N(C=O)CCCCC#N)n1.
What is the InChIKey of 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The InChIKey is FTGUEKTZZCASFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-13-9-14(18(23)30)15(21)10-16(13)25-20-24-11-17(27(2)3)19(26-20)28(12-29)8-6-4-5-7-22/h9-12H,4-6,8H2,1-3H3,(H2,23,30)(H,24,25,26).
What are the key properties of 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide?
4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide has a molecular weight of 413.46 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 177344203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).