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

C31H33F4N7O2 — CID 89442534

IUPACmethyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN(C)C)CC2)cc1
InChIInChI=1S/C31H33F4N7O2/c1-40(2)14-15-42-17-25(22-8-9-24(32)23(16-22)31(33,34)35)39-28(42)20-10-12-41(13-11-20)29-26(27(36)37-18-38-29)19-4-6-21(7-5-19)30(43)44-3/h4-9,16-18,20H,10-15H2,1-3H3,(H2,36,37,38)
InChIKeySXBOBECESAKPQZ-UHFFFAOYSA-N
MW611.64 g/mol
LogP5.48
Rot. Bonds8

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

methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (PubChem CID 89442534) has the molecular formula C31H33F4N7O2 and a molecular weight of 611.64 g/mol. Its IUPAC name is methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
PubChem CID89442534
Molecular FormulaC31H33F4N7O2
Molecular Weight611.64 g/mol
Exact Mass611.26
IUPAC Namemethyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN(C)C)CC2)cc1
InChIInChI=1S/C31H33F4N7O2/c1-40(2)14-15-42-17-25(22-8-9-24(32)23(16-22)31(33,34)35)39-28(42)20-10-12-41(13-11-20)29-26(27(36)37-18-38-29)19-4-6-21(7-5-19)30(43)44-3/h4-9,16-18,20H,10-15H2,1-3H3,(H2,36,37,38)
InChIKeySXBOBECESAKPQZ-UHFFFAOYSA-N
XLogP5.48
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (CID 89442534) is methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
The InChIKey is SXBOBECESAKPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N7O2/c1-40(2)14-15-42-17-25(22-8-9-24(32)23(16-22)31(33,34)35)39-28(42)20-10-12-41(13-11-20)29-26(27(36)37-18-38-29)19-4-6-21(7-5-19)30(43)44-3/h4-9,16-18,20H,10-15H2,1-3H3,(H2,36,37,38).
What are the key properties of methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate has a molecular weight of 611.64 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 89442534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).