6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C40H47BF5N9O2 — CID 159788220

IUPAC6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F5N7.C11H17BN2O2/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37);5-7H,1-4H3,(H2,13,14)
InChIKeyNIFODFXFBFIFHW-UHFFFAOYSA-N
MW791.68 g/mol
LogP6.79
Rot. Bonds8

About 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159788220) has the molecular formula C40H47BF5N9O2 and a molecular weight of 791.68 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-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID159788220
Molecular FormulaC40H47BF5N9O2
Molecular Weight791.68 g/mol
Exact Mass791.39
IUPAC Name6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F5N7.C11H17BN2O2/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37);5-7H,1-4H3,(H2,13,14)
InChIKeyNIFODFXFBFIFHW-UHFFFAOYSA-N
XLogP6.79
TPSA133.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.68
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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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-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159788220) is 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-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-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)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-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is NIFODFXFBFIFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N7.C11H17BN2O2/c1-39(2)13-14-41-16-24(20-5-8-23(31)22(15-20)29(32,33)34)38-27(41)19-9-11-40(12-10-19)28-25(26(35)36-17-37-28)18-3-6-21(30)7-4-18;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37);5-7H,1-4H3,(H2,13,14).
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-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 791.68 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-(4-fluorophenyl)pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159788220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).