6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine

C27H35F4N7O — CID 89442548

IUPAC6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine
SMILESCCOCCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C27H35F4N7O/c1-4-39-14-9-20-24(32)33-17-34-26(20)37-10-7-18(8-11-37)25-35-23(16-38(25)13-12-36(2)3)19-5-6-22(28)21(15-19)27(29,30)31/h5-6,15-18H,4,7-14H2,1-3H3,(H2,32,33,34)
InChIKeyALXARYSWRHEWCG-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.60
Rot. Bonds10

About 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine

6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine (PubChem CID 89442548) has the molecular formula C27H35F4N7O and a molecular weight of 549.62 g/mol. Its IUPAC name is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine
PubChem CID89442548
Molecular FormulaC27H35F4N7O
Molecular Weight549.62 g/mol
Exact Mass549.28
IUPAC Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine
SMILESCCOCCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1
InChIInChI=1S/C27H35F4N7O/c1-4-39-14-9-20-24(32)33-17-34-26(20)37-10-7-18(8-11-37)25-35-23(16-38(25)13-12-36(2)3)19-5-6-22(28)21(15-19)27(29,30)31/h5-6,15-18H,4,7-14H2,1-3H3,(H2,32,33,34)
InChIKeyALXARYSWRHEWCG-UHFFFAOYSA-N
XLogP4.60
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine (CID 89442548) is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine is CCOCCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN(C)C)CC1.
What is the InChIKey of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine?
The InChIKey is ALXARYSWRHEWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F4N7O/c1-4-39-14-9-20-24(32)33-17-34-26(20)37-10-7-18(8-11-37)25-35-23(16-38(25)13-12-36(2)3)19-5-6-22(28)21(15-19)27(29,30)31/h5-6,15-18H,4,7-14H2,1-3H3,(H2,32,33,34).
What are the key properties of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine?
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine has a molecular weight of 549.62 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(2-ethoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 89442548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).