tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate

C84H63F9N21O7P — CID 141268973

IUPACtris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
SMILESCc1cn(-c2cc(N(OP(=O)(ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C84H63F9N21O7P/c1-49-13-16-55(28-73(49)106-79-97-25-19-70(103-79)58-10-7-22-94-40-58)76(115)112(67-34-61(82(85,86)87)31-64(37-67)109-43-52(4)100-46-109)119-122(118,120-113(68-35-62(83(88,89)90)32-65(38-68)110-44-53(5)101-47-110)77(116)56-17-14-50(2)74(29-56)107-80-98-26-20-71(104-80)59-11-8-23-95-41-59)121-114(69-36-63(84(91,92)93)33-66(39-69)111-45-54(6)102-48-111)78(117)57-18-15-51(3)75(30-57)108-81-99-27-21-72(105-81)60-12-9-24-96-42-60/h7-48H,1-6H3,(H,97,103,106)(H,98,104,107)(H,99,105,108)
InChIKeyYWDMHNNYOQQXGH-UHFFFAOYSA-N
MW1680.52 g/mol
LogP19.18
Rot. Bonds24

About tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate

tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate (PubChem CID 141268973) has the molecular formula C84H63F9N21O7P and a molecular weight of 1680.52 g/mol. Its IUPAC name is tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate.

Molecular Properties

Compound Nametris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
PubChem CID141268973
Molecular FormulaC84H63F9N21O7P
Molecular Weight1680.52 g/mol
Exact Mass1679.48
IUPAC Nametris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate
SMILESCc1cn(-c2cc(N(OP(=O)(ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C84H63F9N21O7P/c1-49-13-16-55(28-73(49)106-79-97-25-19-70(103-79)58-10-7-22-94-40-58)76(115)112(67-34-61(82(85,86)87)31-64(37-67)109-43-52(4)100-46-109)119-122(118,120-113(68-35-62(83(88,89)90)32-65(38-68)110-44-53(5)101-47-110)77(116)56-17-14-50(2)74(29-56)107-80-98-26-20-71(104-80)59-11-8-23-95-41-59)121-114(69-36-63(84(91,92)93)33-66(39-69)111-45-54(6)102-48-111)78(117)57-18-15-51(3)75(30-57)108-81-99-27-21-72(105-81)60-12-9-24-96-42-60/h7-48H,1-6H3,(H,97,103,106)(H,98,104,107)(H,99,105,108)
InChIKeyYWDMHNNYOQQXGH-UHFFFAOYSA-N
XLogP19.18
TPSA311.25 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.52
LogP ≤ 519.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
Nilotinib Hydrochloride Monohydrate
CID 16757572
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 135331296
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331304
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331337
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 142426893
Nilotinib hydrochloride dihydrate
CID 67323320
(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidine-2-carboxamide
CID 135331279
3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68035572
US8653087, III-439
CID 68036231

Frequently Asked Questions

What is the IUPAC name of tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?
The IUPAC name of tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate (CID 141268973) is tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate.
What is the SMILES notation for tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?
The canonical SMILES for tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate is Cc1cn(-c2cc(N(OP(=O)(ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ON(C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?
The InChIKey is YWDMHNNYOQQXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H63F9N21O7P/c1-49-13-16-55(28-73(49)106-79-97-25-19-70(103-79)58-10-7-22-94-40-58)76(115)112(67-34-61(82(85,86)87)31-64(37-67)109-43-52(4)100-46-109)119-122(118,120-113(68-35-62(83(88,89)90)32-65(38-68)110-44-53(5)101-47-110)77(116)56-17-14-50(2)74(29-56)107-80-98-26-20-71(104-80)59-11-8-23-95-41-59)121-114(69-36-63(84(91,92)93)33-66(39-69)111-45-54(6)102-48-111)78(117)57-18-15-51(3)75(30-57)108-81-99-27-21-72(105-81)60-12-9-24-96-42-60/h7-48H,1-6H3,(H,97,103,106)(H,98,104,107)(H,99,105,108).
What are the key properties of tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate?
tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate has a molecular weight of 1680.52 g/mol, XLogP of 19.18, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]-5-(trifluoromethyl)anilino] phosphate is sourced from PubChem (CID 141268973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).