3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C53H55F3N14O4 — CID 130316494

IUPAC3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OCc3cn(-c4cc(Nc5ccc(OCCOC)cc5)ncn4)c(Nc4c(C)cccc4C)n3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C53H55F3N14O4/c1-5-68-19-8-13-42(68)29-58-45-27-47(61-32-59-45)69-20-18-57-51(69)65-40-23-36(50(71)64-39-12-7-11-37(25-39)53(54,55)56)24-44(26-40)74-31-41-30-70(52(66-41)67-49-34(2)9-6-10-35(49)3)48-28-46(60-33-62-48)63-38-14-16-43(17-15-38)73-22-21-72-4/h6-7,9-12,14-18,20,23-28,30,32-33,42H,5,8,13,19,21-22,29,31H2,1-4H3,(H,57,65)(H,64,71)(H,66,67)(H,58,59,61)(H,60,62,63)
InChIKeyYUEYBKRHONQWEF-UHFFFAOYSA-N
MW1009.11 g/mol
LogP10.26
Rot. Bonds21

About 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 130316494) has the molecular formula C53H55F3N14O4 and a molecular weight of 1009.11 g/mol. Its IUPAC name is 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID130316494
Molecular FormulaC53H55F3N14O4
Molecular Weight1009.11 g/mol
Exact Mass1008.45
IUPAC Name3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OCc3cn(-c4cc(Nc5ccc(OCCOC)cc5)ncn4)c(Nc4c(C)cccc4C)n3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C53H55F3N14O4/c1-5-68-19-8-13-42(68)29-58-45-27-47(61-32-59-45)69-20-18-57-51(69)65-40-23-36(50(71)64-39-12-7-11-37(25-39)53(54,55)56)24-44(26-40)74-31-41-30-70(52(66-41)67-49-34(2)9-6-10-35(49)3)48-28-46(60-33-62-48)63-38-14-16-43(17-15-38)73-22-21-72-4/h6-7,9-12,14-18,20,23-28,30,32-33,42H,5,8,13,19,21-22,29,31H2,1-4H3,(H,57,65)(H,64,71)(H,66,67)(H,58,59,61)(H,60,62,63)
InChIKeyYUEYBKRHONQWEF-UHFFFAOYSA-N
XLogP10.26
TPSA195.35 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.11
LogP ≤ 510.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 130316494) is 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OCc3cn(-c4cc(Nc5ccc(OCCOC)cc5)ncn4)c(Nc4c(C)cccc4C)n3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YUEYBKRHONQWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55F3N14O4/c1-5-68-19-8-13-42(68)29-58-45-27-47(61-32-59-45)69-20-18-57-51(69)65-40-23-36(50(71)64-39-12-7-11-37(25-39)53(54,55)56)24-44(26-40)74-31-41-30-70(52(66-41)67-49-34(2)9-6-10-35(49)3)48-28-46(60-33-62-48)63-38-14-16-43(17-15-38)73-22-21-72-4/h6-7,9-12,14-18,20,23-28,30,32-33,42H,5,8,13,19,21-22,29,31H2,1-4H3,(H,57,65)(H,64,71)(H,66,67)(H,58,59,61)(H,60,62,63).
What are the key properties of 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1009.11 g/mol, XLogP of 10.26, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dimethylanilino)-1-[6-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 130316494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).