4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide

C31H39F3N6O7S — CID 162769695

IUPAC4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCC(=O)NCCOCCOCCOCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C31H39F3N6O7S/c1-3-27(41)35-11-13-45-15-17-47-18-16-46-14-12-36-29(42)23-7-9-24(10-8-23)39-30-38-21-26(31(32,33)34)28(40-30)37-20-22-5-4-6-25(19-22)48(2,43)44/h4-10,19,21H,3,11-18,20H2,1-2H3,(H,35,41)(H,36,42)(H2,37,38,39,40)
InChIKeyVBUVGTCOGAESJB-UHFFFAOYSA-N
MW696.75 g/mol
LogP3.56
Rot. Bonds20

About 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 162769695) has the molecular formula C31H39F3N6O7S and a molecular weight of 696.75 g/mol. Its IUPAC name is 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID162769695
Molecular FormulaC31H39F3N6O7S
Molecular Weight696.75 g/mol
Exact Mass696.26
IUPAC Name4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCC(=O)NCCOCCOCCOCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C31H39F3N6O7S/c1-3-27(41)35-11-13-45-15-17-47-18-16-46-14-12-36-29(42)23-7-9-24(10-8-23)39-30-38-21-26(31(32,33)34)28(40-30)37-20-22-5-4-6-25(19-22)48(2,43)44/h4-10,19,21H,3,11-18,20H2,1-2H3,(H,35,41)(H,36,42)(H2,37,38,39,40)
InChIKeyVBUVGTCOGAESJB-UHFFFAOYSA-N
XLogP3.56
TPSA169.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

US10450297, Example 53
CID 57584626
N-[2-fluoro-4-[2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 153634747
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 164617258
US10450297, Example 99
CID 25174643
US10450297, Example 276
CID 57584507
US10450297, Example 263
CID 57584537
US10450297, Example 82
CID 57584562
US10450297, Example 242
CID 57584578
US10450297, Example 110
CID 57584629
US10450297, Example 108
CID 57584645
US10450297, Example 101
CID 57584659
US10450297, Example 224
CID 57584663

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 162769695) is 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide is CCC(=O)NCCOCCOCCOCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is VBUVGTCOGAESJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O7S/c1-3-27(41)35-11-13-45-15-17-47-18-16-46-14-12-36-29(42)23-7-9-24(10-8-23)39-30-38-21-26(31(32,33)34)28(40-30)37-20-22-5-4-6-25(19-22)48(2,43)44/h4-10,19,21H,3,11-18,20H2,1-2H3,(H,35,41)(H,36,42)(H2,37,38,39,40).
What are the key properties of 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 696.75 g/mol, XLogP of 3.56, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 162769695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).