tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine

C64H73F6N13O2 — CID 158175497

IUPACtert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine
SMILESCCCN1CCC(n2cnc(-c3ccc(C(F)(F)F)cc3)c2-c2ccnc(Nc3cc(C)cc(C)c3)n2)CC1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C34H40F3N7O2.C30H33F3N6/c1-22-18-23(2)20-26(19-22)41-31-38-13-10-28(42-31)30-29(24-6-8-25(9-7-24)34(35,36)37)40-21-44(30)27-11-15-43(16-12-27)17-14-39-32(45)46-33(3,4)5;1-4-13-38-14-10-25(11-15-38)39-19-35-27(22-5-7-23(8-6-22)30(31,32)33)28(39)26-9-12-34-29(37-26)36-24-17-20(2)16-21(3)18-24/h6-10,13,18-21,27H,11-12,14-17H2,1-5H3,(H,39,45)(H,38,41,42);5-9,12,16-19,25H,4,10-11,13-15H2,1-3H3,(H,34,36,37)
InChIKeyFXYIPMMIIALHBM-UHFFFAOYSA-N
MW1170.36 g/mol
LogP14.98
Rot. Bonds15

About tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine

tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine (PubChem CID 158175497) has the molecular formula C64H73F6N13O2 and a molecular weight of 1170.36 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine
PubChem CID158175497
Molecular FormulaC64H73F6N13O2
Molecular Weight1170.36 g/mol
Exact Mass1169.59
IUPAC Nametert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine
SMILESCCCN1CCC(n2cnc(-c3ccc(C(F)(F)F)cc3)c2-c2ccnc(Nc3cc(C)cc(C)c3)n2)CC1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C34H40F3N7O2.C30H33F3N6/c1-22-18-23(2)20-26(19-22)41-31-38-13-10-28(42-31)30-29(24-6-8-25(9-7-24)34(35,36)37)40-21-44(30)27-11-15-43(16-12-27)17-14-39-32(45)46-33(3,4)5;1-4-13-38-14-10-25(11-15-38)39-19-35-27(22-5-7-23(8-6-22)30(31,32)33)28(39)26-9-12-34-29(37-26)36-24-17-20(2)16-21(3)18-24/h6-10,13,18-21,27H,11-12,14-17H2,1-5H3,(H,39,45)(H,38,41,42);5-9,12,16-19,25H,4,10-11,13-15H2,1-3H3,(H,34,36,37)
InChIKeyFXYIPMMIIALHBM-UHFFFAOYSA-N
XLogP14.98
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.36
LogP ≤ 514.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[3-[1-(2-aminoethyl)piperidin-4-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 155352452
US11420970, Example 177
CID 156637867
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 46946614
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 66776070
Tert-butyl 5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66836701
tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67128020
6-[2-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)-1-piperidin-4-ylimidazol-2-yl]-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-1H-pyrimidin-2-one
CID 67653168
tert-butyl 4-[5-[2-(benzylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 68018334
tert-butyl N-[1-[4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-2,6-diphenylimidazo[1,2-a]pyrimidin-7-yl]phenyl]cyclobutyl]carbamate
CID 68051461
tert-butyl N-[1-amino-1-(6-fluoro-1-methyl-7-pyridin-2-ylbenzimidazol-2-yl)ethyl]-N-[(1S)-1-(6-fluoro-1-methyl-7-pyridin-2-ylbenzimidazol-2-yl)ethyl]carbamate
CID 68157831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine (CID 158175497) is tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine is CCCN1CCC(n2cnc(-c3ccc(C(F)(F)F)cc3)c2-c2ccnc(Nc3cc(C)cc(C)c3)n2)CC1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCNC(=O)OC(C)(C)C)CC3)n2)c1.
What is the InChIKey of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is FXYIPMMIIALHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O2.C30H33F3N6/c1-22-18-23(2)20-26(19-22)41-31-38-13-10-28(42-31)30-29(24-6-8-25(9-7-24)34(35,36)37)40-21-44(30)27-11-15-43(16-12-27)17-14-39-32(45)46-33(3,4)5;1-4-13-38-14-10-25(11-15-38)39-19-35-27(22-5-7-23(8-6-22)30(31,32)33)28(39)26-9-12-34-29(37-26)36-24-17-20(2)16-21(3)18-24/h6-10,13,18-21,27H,11-12,14-17H2,1-5H3,(H,39,45)(H,38,41,42);5-9,12,16-19,25H,4,10-11,13-15H2,1-3H3,(H,34,36,37).
What are the key properties of tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine?
tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 1170.36 g/mol, XLogP of 14.98, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158175497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).