5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide

C24H26F4N6O — CID 70860531

IUPAC5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2cnc(N)nc2)ccc1F
InChIInChI=1S/C24H26F4N6O/c1-33(2)9-4-10-34(3)21-8-6-17(24(26,27)28)12-20(21)32-22(35)18-11-15(5-7-19(18)25)16-13-30-23(29)31-14-16/h5-8,11-14H,4,9-10H2,1-3H3,(H,32,35)(H2,29,30,31)
InChIKeyBZKJISSYMLJRQU-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.52
Rot. Bonds8

About 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide

5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide (PubChem CID 70860531) has the molecular formula C24H26F4N6O and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
PubChem CID70860531
Molecular FormulaC24H26F4N6O
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Name5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2cnc(N)nc2)ccc1F
InChIInChI=1S/C24H26F4N6O/c1-33(2)9-4-10-34(3)21-8-6-17(24(26,27)28)12-20(21)32-22(35)18-11-15(5-7-19(18)25)16-13-30-23(29)31-14-16/h5-8,11-14H,4,9-10H2,1-3H3,(H,32,35)(H2,29,30,31)
InChIKeyBZKJISSYMLJRQU-UHFFFAOYSA-N
XLogP4.52
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 11713087
5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 70860507
4-bromo-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 59427907
5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide
CID 139528559
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59427888
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 11598723
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58587950
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
CID 91298326
5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[2-(methylamino)-5-(trifluoromethyl)phenyl]benzamide
CID 71273086
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-fluorobenzamide
CID 58397263
5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 70860513
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The IUPAC name of 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide (CID 70860531) is 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide is CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2cnc(N)nc2)ccc1F.
What is the InChIKey of 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The InChIKey is BZKJISSYMLJRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O/c1-33(2)9-4-10-34(3)21-8-6-17(24(26,27)28)12-20(21)32-22(35)18-11-15(5-7-19(18)25)16-13-30-23(29)31-14-16/h5-8,11-14H,4,9-10H2,1-3H3,(H,32,35)(H2,29,30,31).
What are the key properties of 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide has a molecular weight of 490.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 70860531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).