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

C29H32F3N7 — CID 155352452

IUPAC4-[3-[1-(2-aminoethyl)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)CC3)n2)c1
InChIInChI=1S/C29H32F3N7/c1-19-15-20(2)17-23(16-19)36-28-34-11-7-25(37-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-39(27)24-8-12-38(13-9-24)14-10-33/h3-7,11,15-18,24H,8-10,12-14,33H2,1-2H3,(H,34,36,37)
InChIKeyBRLZGRRJGHILMO-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.98
Rot. Bonds7

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

4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (PubChem CID 155352452) has the molecular formula C29H32F3N7 and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
PubChem CID155352452
Molecular FormulaC29H32F3N7
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC Name4-[3-[1-(2-aminoethyl)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)CC3)n2)c1
InChIInChI=1S/C29H32F3N7/c1-19-15-20(2)17-23(16-19)36-28-34-11-7-25(37-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-39(27)24-8-12-38(13-9-24)14-10-33/h3-7,11,15-18,24H,8-10,12-14,33H2,1-2H3,(H,34,36,37)
InChIKeyBRLZGRRJGHILMO-UHFFFAOYSA-N
XLogP5.98
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-aminoethyl)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-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine (CID 155352452) is 4-[3-[1-(2-aminoethyl)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-aminoethyl)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-aminoethyl)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)CC3)n2)c1.
What is the InChIKey of 4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The InChIKey is BRLZGRRJGHILMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7/c1-19-15-20(2)17-23(16-19)36-28-34-11-7-25(37-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-39(27)24-8-12-38(13-9-24)14-10-33/h3-7,11,15-18,24H,8-10,12-14,33H2,1-2H3,(H,34,36,37).
What are the key properties of 4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine has a molecular weight of 535.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 155352452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).