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

C56H57ClF6N16O4 — CID 145004826

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C28H28ClF3N8O2.C28H29F3N8O2/c1-18-2-3-19(26(41)37-20-4-5-22(29)21(15-20)28(30,31)32)14-23(18)38-27-34-7-9-40(27)25-16-24(35-17-36-25)33-6-8-39-10-12-42-13-11-39;1-19-5-6-20(26(40)36-22-4-2-3-21(16-22)28(29,30)31)15-23(19)37-27-33-8-10-39(27)25-17-24(34-18-35-25)32-7-9-38-11-13-41-14-12-38/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36);2-6,8,10,15-18H,7,9,11-14H2,1H3,(H,33,37)(H,36,40)(H,32,34,35)
InChIKeyZUSNBEMPZZYPEQ-UHFFFAOYSA-N
MW1167.62 g/mol
LogP10.11
Rot. Bonds18

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 145004826) has the molecular formula C56H57ClF6N16O4 and a molecular weight of 1167.62 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID145004826
Molecular FormulaC56H57ClF6N16O4
Molecular Weight1167.62 g/mol
Exact Mass1166.43
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C28H28ClF3N8O2.C28H29F3N8O2/c1-18-2-3-19(26(41)37-20-4-5-22(29)21(15-20)28(30,31)32)14-23(18)38-27-34-7-9-40(27)25-16-24(35-17-36-25)33-6-8-39-10-12-42-13-11-39;1-19-5-6-20(26(40)36-22-4-2-3-21(16-22)28(29,30)31)15-23(19)37-27-33-8-10-39(27)25-17-24(34-18-35-25)32-7-9-38-11-13-41-14-12-38/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36);2-6,8,10,15-18H,7,9,11-14H2,1H3,(H,33,37)(H,36,40)(H,32,34,35)
InChIKeyZUSNBEMPZZYPEQ-UHFFFAOYSA-N
XLogP10.11
TPSA218.46 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.62
LogP ≤ 510.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 145004826) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZUSNBEMPZZYPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8O2.C28H29F3N8O2/c1-18-2-3-19(26(41)37-20-4-5-22(29)21(15-20)28(30,31)32)14-23(18)38-27-34-7-9-40(27)25-16-24(35-17-36-25)33-6-8-39-10-12-42-13-11-39;1-19-5-6-20(26(40)36-22-4-2-3-21(16-22)28(29,30)31)15-23(19)37-27-33-8-10-39(27)25-17-24(34-18-35-25)32-7-9-38-11-13-41-14-12-38/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36);2-6,8,10,15-18H,7,9,11-14H2,1H3,(H,33,37)(H,36,40)(H,32,34,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1167.62 g/mol, XLogP of 10.11, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145004826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).