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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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).