3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C32H33F3N10O2 — CID 11534731

About 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 11534731) has the molecular formula C32H33F3N10O2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 11534731
• Molecular Formula: C32H33F3N10O2
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.27
• IUPAC Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C32H33F3N10O2/c1-21-3-4-25(41-30(46)23-13-24(32(33,34)35)15-26(14-23)44-18-22(2)40-20-44)16-27(21)42-31-37-6-8-45(31)29-17-28(38-19-39-29)36-5-7-43-9-11-47-12-10-43/h3-4,6,8,13-20H,5,7,9-12H2,1-2H3,(H,37,42)(H,41,46)(H,36,38,39)
• InChIKey: XCVNFUQAGBFMOD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 11534731) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(Nc4nccn4-c4cc(NCCN5CCOCC5)ncn4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is XCVNFUQAGBFMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N10O2/c1-21-3-4-25(41-30(46)23-13-24(32(33,34)35)15-26(14-23)44-18-22(2)40-20-44)16-27(21)42-31-37-6-8-45(31)29-17-28(38-19-39-29)36-5-7-43-9-11-47-12-10-43/h3-4,6,8,13-20H,5,7,9-12H2,1-2H3,(H,37,42)(H,41,46)(H,36,38,39).

What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 646.68 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11534731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).