4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide

C53H48F6N16O2 — CID 89276807

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3cc(CN(C)c4cc(-n5nc(C)cc5Nc5cc(C(=O)Nc6cc(-n7cnc(C)c7)cc(C(F)(F)F)c6)ccc5C)ncn4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C53H48F6N16O2/c1-29-8-10-35(16-42(29)68-48-12-31(3)70-74(48)46-22-44(60-6)61-26-63-46)50(76)66-39-15-34(14-37(18-39)52(54,55)56)25-72(7)45-23-47(64-27-62-45)75-49(13-32(4)71-75)69-43-17-36(11-9-30(43)2)51(77)67-40-19-38(53(57,58)59)20-41(21-40)73-24-33(5)65-28-73/h8-24,26-28,68-69H,25H2,1-7H3,(H,66,76)(H,67,77)(H,60,61,63)
InChIKeyPAGJHRZQKUNKAF-UHFFFAOYSA-N
MW1055.06 g/mol
LogP11.07
Rot. Bonds15

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide (PubChem CID 89276807) has the molecular formula C53H48F6N16O2 and a molecular weight of 1055.06 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
PubChem CID89276807
Molecular FormulaC53H48F6N16O2
Molecular Weight1055.06 g/mol
Exact Mass1054.41
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3cc(CN(C)c4cc(-n5nc(C)cc5Nc5cc(C(=O)Nc6cc(-n7cnc(C)c7)cc(C(F)(F)F)c6)ccc5C)ncn4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C53H48F6N16O2/c1-29-8-10-35(16-42(29)68-48-12-31(3)70-74(48)46-22-44(60-6)61-26-63-46)50(76)66-39-15-34(14-37(18-39)52(54,55)56)25-72(7)45-23-47(64-27-62-45)75-49(13-32(4)71-75)69-43-17-36(11-9-30(43)2)51(77)67-40-19-38(53(57,58)59)20-41(21-40)73-24-33(5)65-28-73/h8-24,26-28,68-69H,25H2,1-7H3,(H,66,76)(H,67,77)(H,60,61,63)
InChIKeyPAGJHRZQKUNKAF-UHFFFAOYSA-N
XLogP11.07
TPSA202.55 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.06
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide (CID 89276807) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3cc(CN(C)c4cc(-n5nc(C)cc5Nc5cc(C(=O)Nc6cc(-n7cnc(C)c7)cc(C(F)(F)F)c6)ccc5C)ncn4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
The InChIKey is PAGJHRZQKUNKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48F6N16O2/c1-29-8-10-35(16-42(29)68-48-12-31(3)70-74(48)46-22-44(60-6)61-26-63-46)50(76)66-39-15-34(14-37(18-39)52(54,55)56)25-72(7)45-23-47(64-27-62-45)75-49(13-32(4)71-75)69-43-17-36(11-9-30(43)2)51(77)67-40-19-38(53(57,58)59)20-41(21-40)73-24-33(5)65-28-73/h8-24,26-28,68-69H,25H2,1-7H3,(H,66,76)(H,67,77)(H,60,61,63).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide has a molecular weight of 1055.06 g/mol, XLogP of 11.07, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[5-methyl-2-[6-[methyl-[[3-[[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide is sourced from PubChem (CID 89276807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).