4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C27H34F4N8O2 — CID 142772782

IUPAC4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCN(C)CCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(=O)O)CC1
InChIInChI=1S/C27H34F4N8O2/c1-36(2)10-11-37(3)12-13-39-15-21(18-4-5-20(28)19(14-18)27(29,30)31)35-24(39)17-6-8-38(9-7-17)25-22(26(40)41)23(32)33-16-34-25/h4-5,14-17H,6-13H2,1-3H3,(H,40,41)(H2,32,33,34)
InChIKeyDNQNPVSDQBKHLI-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.66
Rot. Bonds10

About 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 142772782) has the molecular formula C27H34F4N8O2 and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID142772782
Molecular FormulaC27H34F4N8O2
Molecular Weight578.62 g/mol
Exact Mass578.27
IUPAC Name4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCN(C)CCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(=O)O)CC1
InChIInChI=1S/C27H34F4N8O2/c1-36(2)10-11-37(3)12-13-39-15-21(18-4-5-20(28)19(14-18)27(29,30)31)35-24(39)17-6-8-38(9-7-17)25-22(26(40)41)23(32)33-16-34-25/h4-5,14-17H,6-13H2,1-3H3,(H,40,41)(H2,32,33,34)
InChIKeyDNQNPVSDQBKHLI-UHFFFAOYSA-N
XLogP3.66
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 142772782) is 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is CN(C)CCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(=O)O)CC1.
What is the InChIKey of 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is DNQNPVSDQBKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4N8O2/c1-36(2)10-11-37(3)12-13-39-15-21(18-4-5-20(28)19(14-18)27(29,30)31)35-24(39)17-6-8-38(9-7-17)25-22(26(40)41)23(32)33-16-34-25/h4-5,14-17H,6-13H2,1-3H3,(H,40,41)(H2,32,33,34).
What are the key properties of 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 578.62 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[1-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142772782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).