4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

C31H36F3N7 — CID 154701104

IUPAC4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
InChIInChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
InChIKeyXTJARSYKQDZEOI-UHFFFAOYSA-N
MW563.67 g/mol
LogP6.58
Rot. Bonds8

About 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (PubChem CID 154701104) has the molecular formula C31H36F3N7 and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
PubChem CID154701104
Molecular FormulaC31H36F3N7
Molecular Weight563.67 g/mol
Exact Mass563.30
IUPAC Name4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1
InChIInChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
InChIKeyXTJARSYKQDZEOI-UHFFFAOYSA-N
XLogP6.58
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (CID 154701104) is 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN(C)C)CC3)n2)c1.
What is the InChIKey of 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The InChIKey is XTJARSYKQDZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38).
What are the key properties of 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine has a molecular weight of 563.67 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 154701104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).