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

C32H37F4N7O — CID 89442717

IUPAC2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C32H37F4N7O/c1-31(2,44)23-8-5-20(6-9-23)27-28(37)38-19-39-30(27)42-13-11-21(12-14-42)29-40-26(18-43(29)16-15-41(3)4)22-7-10-25(33)24(17-22)32(34,35)36/h5-10,17-19,21,44H,11-16H2,1-4H3,(H2,37,38,39)
InChIKeyJSWLTWQQWLTHEL-UHFFFAOYSA-N
MW611.69 g/mol
LogP5.92
Rot. Bonds8

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

2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol (PubChem CID 89442717) has the molecular formula C32H37F4N7O and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol
PubChem CID89442717
Molecular FormulaC32H37F4N7O
Molecular Weight611.69 g/mol
Exact Mass611.30
IUPAC Name2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C32H37F4N7O/c1-31(2,44)23-8-5-20(6-9-23)27-28(37)38-19-39-30(27)42-13-11-21(12-14-42)29-40-26(18-43(29)16-15-41(3)4)22-7-10-25(33)24(17-22)32(34,35)36/h5-10,17-19,21,44H,11-16H2,1-4H3,(H2,37,38,39)
InChIKeyJSWLTWQQWLTHEL-UHFFFAOYSA-N
XLogP5.92
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol (CID 89442717) is 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(C(C)(C)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol?
The InChIKey is JSWLTWQQWLTHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N7O/c1-31(2,44)23-8-5-20(6-9-23)27-28(37)38-19-39-30(27)42-13-11-21(12-14-42)29-40-26(18-43(29)16-15-41(3)4)22-7-10-25(33)24(17-22)32(34,35)36/h5-10,17-19,21,44H,11-16H2,1-4H3,(H2,37,38,39).
What are the key properties of 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol?
2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol has a molecular weight of 611.69 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 89442717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).