N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

C35H43F3N10O2 — CID 58973149

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H43F3N10O2/c1-3-45-12-14-47(15-13-45)23-27-6-7-28(21-29(27)35(36,37)38)43-33(49)26-5-4-25(2)30(20-26)44-34-40-9-11-48(34)32-22-31(41-24-42-32)39-8-10-46-16-18-50-19-17-46/h4-7,9,11,20-22,24H,3,8,10,12-19,23H2,1-2H3,(H,40,44)(H,43,49)(H,39,41,42)
InChIKeyDITHWLQUEHPJQX-UHFFFAOYSA-N
MW692.79 g/mol
LogP4.87
Rot. Bonds12

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 58973149) has the molecular formula C35H43F3N10O2 and a molecular weight of 692.79 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID58973149
Molecular FormulaC35H43F3N10O2
Molecular Weight692.79 g/mol
Exact Mass692.35
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H43F3N10O2/c1-3-45-12-14-47(15-13-45)23-27-6-7-28(21-29(27)35(36,37)38)43-33(49)26-5-4-25(2)30(20-26)44-34-40-9-11-48(34)32-22-31(41-24-42-32)39-8-10-46-16-18-50-19-17-46/h4-7,9,11,20-22,24H,3,8,10,12-19,23H2,1-2H3,(H,40,44)(H,43,49)(H,39,41,42)
InChIKeyDITHWLQUEHPJQX-UHFFFAOYSA-N
XLogP4.87
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 58973149) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is DITHWLQUEHPJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N10O2/c1-3-45-12-14-47(15-13-45)23-27-6-7-28(21-29(27)35(36,37)38)43-33(49)26-5-4-25(2)30(20-26)44-34-40-9-11-48(34)32-22-31(41-24-42-32)39-8-10-46-16-18-50-19-17-46/h4-7,9,11,20-22,24H,3,8,10,12-19,23H2,1-2H3,(H,40,44)(H,43,49)(H,39,41,42).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide has a molecular weight of 692.79 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 58973149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).