tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C107H124N26O10 — CID 163698883

IUPACtert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(N)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1cn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIInChI=1S/C37H40N8O3.C32H32N8O.C19H25N5O4.C19H27N5O2/c1-25-11-12-28(19-33(25)42-35-38-14-13-32(41-35)27-9-7-6-8-10-27)34(46)40-29-20-30(22-31(21-29)45-23-26(2)39-24-45)43-15-17-44(18-16-43)36(47)48-37(3,4)5;1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40;1-14-12-23(13-20-14)16-9-15(10-17(11-16)24(26)27)21-5-7-22(8-6-21)18(25)28-19(2,3)4;1-14-12-24(13-21-14)17-10-15(20)9-16(11-17)22-5-7-23(8-6-22)18(25)26-19(2,3)4/h6-14,19-24H,15-18H2,1-5H3,(H,40,46)(H,38,41,42);3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38);9-13H,5-8H2,1-4H3;9-13H,5-8,20H2,1-4H3
InChIKeyJZFYFJXRJANMHO-UHFFFAOYSA-N
MW1934.34 g/mol
LogP18.32
Rot. Bonds19

About tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 163698883) has the molecular formula C107H124N26O10 and a molecular weight of 1934.34 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID163698883
Molecular FormulaC107H124N26O10
Molecular Weight1934.34 g/mol
Exact Mass1933.00
IUPAC Nametert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(N)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1cn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIInChI=1S/C37H40N8O3.C32H32N8O.C19H25N5O4.C19H27N5O2/c1-25-11-12-28(19-33(25)42-35-38-14-13-32(41-35)27-9-7-6-8-10-27)34(46)40-29-20-30(22-31(21-29)45-23-26(2)39-24-45)43-15-17-44(18-16-43)36(47)48-37(3,4)5;1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40;1-14-12-23(13-20-14)16-9-15(10-17(11-16)24(26)27)21-5-7-22(8-6-21)18(25)28-19(2,3)4;1-14-12-24(13-21-14)17-10-15(20)9-16(11-17)22-5-7-23(8-6-22)18(25)26-19(2,3)4/h6-14,19-24H,15-18H2,1-5H3,(H,40,46)(H,38,41,42);3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38);9-13H,5-8H2,1-4H3;9-13H,5-8,20H2,1-4H3
InChIKeyJZFYFJXRJANMHO-UHFFFAOYSA-N
XLogP18.32
TPSA387.87 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001934.34
LogP ≤ 518.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nilotinib hydrochloride sesquihydrate
CID 155929024
tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
CID 141268973
tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 142426945
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;2-[4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157170028
CID 158097560
CID 158097560
N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-(pyrimidin-2-ylamino)benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide
CID 161103271
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[(7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[(7-methyl-2-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-[(7-methyl-2-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(7-methyl-2-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(2-pyridin-3-yl-7H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 161708614
bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide);hydrochloride
CID 175180430
bis(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide);hydrate;hydrochloride
CID 175185140
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11983202
Nilotinib butanedisulfonate
CID 177896979
Tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate
CID 142426877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 163698883) is tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(N)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1cn(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1.
What is the InChIKey of tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is JZFYFJXRJANMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O3.C32H32N8O.C19H25N5O4.C19H27N5O2/c1-25-11-12-28(19-33(25)42-35-38-14-13-32(41-35)27-9-7-6-8-10-27)34(46)40-29-20-30(22-31(21-29)45-23-26(2)39-24-45)43-15-17-44(18-16-43)36(47)48-37(3,4)5;1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40;1-14-12-23(13-20-14)16-9-15(10-17(11-16)24(26)27)21-5-7-22(8-6-21)18(25)28-19(2,3)4;1-14-12-24(13-21-14)17-10-15(20)9-16(11-17)22-5-7-23(8-6-22)18(25)26-19(2,3)4/h6-14,19-24H,15-18H2,1-5H3,(H,40,46)(H,38,41,42);3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38);9-13H,5-8H2,1-4H3;9-13H,5-8,20H2,1-4H3.
What are the key properties of tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 1934.34 g/mol, XLogP of 18.32, 19 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-(4-methylimidazol-1-yl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine-1-carboxylate;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 163698883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).