(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

C40H49BF5N9O3 — CID 89444866

IUPAC(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)nc1.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F5N7.C11H19BN2O3/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(2,15)11(3,4)17-12(16)8-5-6-9(13)14-7-8/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37);5-7,15-16H,1-4H3,(H2,13,14)
InChIKeyITPWYXLYWMVDSK-UHFFFAOYSA-N
MW809.69 g/mol
LogP5.75
Rot. Bonds11

About (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine

(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (PubChem CID 89444866) has the molecular formula C40H49BF5N9O3 and a molecular weight of 809.69 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
PubChem CID89444866
Molecular FormulaC40H49BF5N9O3
Molecular Weight809.69 g/mol
Exact Mass809.40
IUPAC Name(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(N)nc1.CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F5N7.C11H19BN2O3/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(2,15)11(3,4)17-12(16)8-5-6-9(13)14-7-8/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37);5-7,15-16H,1-4H3,(H2,13,14)
InChIKeyITPWYXLYWMVDSK-UHFFFAOYSA-N
XLogP5.75
TPSA164.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.69
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The IUPAC name of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine (CID 89444866) is (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The canonical SMILES for (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is CC(C)(O)C(C)(C)OB(O)c1ccc(N)nc1.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-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
The InChIKey is ITPWYXLYWMVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N7.C11H19BN2O3/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(2,15)11(3,4)17-12(16)8-5-6-9(13)14-7-8/h3-8,15-17,19H,9-14H2,1-2H3,(H2,35,36,37);5-7,15-16H,1-4H3,(H2,13,14).
What are the key properties of (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine?
(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine has a molecular weight of 809.69 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 89444866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).