5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal

C22H27F5N6O — CID 134504238

IUPAC5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal
SMILESCN(CCCC(C=O)Nc1cc(F)cc(C(F)(F)F)c1)C1CCCN(c2ncnc(N)c2F)C1
InChIInChI=1S/C22H27F5N6O/c1-32(18-5-3-7-33(11-18)21-19(24)20(28)29-13-30-21)6-2-4-16(12-34)31-17-9-14(22(25,26)27)8-15(23)10-17/h8-10,12-13,16,18,31H,2-7,11H2,1H3,(H2,28,29,30)
InChIKeyJBYMVOOGFXNTSW-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.72
Rot. Bonds9

About 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal

5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal (PubChem CID 134504238) has the molecular formula C22H27F5N6O and a molecular weight of 486.49 g/mol. Its IUPAC name is 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal.

Molecular Properties

Compound Name5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal
PubChem CID134504238
Molecular FormulaC22H27F5N6O
Molecular Weight486.49 g/mol
Exact Mass486.22
IUPAC Name5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal
SMILESCN(CCCC(C=O)Nc1cc(F)cc(C(F)(F)F)c1)C1CCCN(c2ncnc(N)c2F)C1
InChIInChI=1S/C22H27F5N6O/c1-32(18-5-3-7-33(11-18)21-19(24)20(28)29-13-30-21)6-2-4-16(12-34)31-17-9-14(22(25,26)27)8-15(23)10-17/h8-10,12-13,16,18,31H,2-7,11H2,1H3,(H2,28,29,30)
InChIKeyJBYMVOOGFXNTSW-UHFFFAOYSA-N
XLogP3.72
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal 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 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal?
The IUPAC name of 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal (CID 134504238) is 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal.
What is the SMILES notation for 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal?
The canonical SMILES for 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal is CN(CCCC(C=O)Nc1cc(F)cc(C(F)(F)F)c1)C1CCCN(c2ncnc(N)c2F)C1.
What is the InChIKey of 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal?
The InChIKey is JBYMVOOGFXNTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N6O/c1-32(18-5-3-7-33(11-18)21-19(24)20(28)29-13-30-21)6-2-4-16(12-34)31-17-9-14(22(25,26)27)8-15(23)10-17/h8-10,12-13,16,18,31H,2-7,11H2,1H3,(H2,28,29,30).
What are the key properties of 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal?
5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal has a molecular weight of 486.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-methylamino]-2-[3-fluoro-5-(trifluoromethyl)anilino]pentanal is sourced from PubChem (CID 134504238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).