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

C32H33F3N10O2 — CID 130250835

IUPAC4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-n3cncc3C)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C32H33F3N10O2/c1-21-3-4-23(30(46)41-24-5-6-27(25(16-24)32(33,34)35)45-20-36-18-22(45)2)15-26(21)42-31-38-8-10-44(31)29-17-28(39-19-40-29)37-7-9-43-11-13-47-14-12-43/h3-6,8,10,15-20H,7,9,11-14H2,1-2H3,(H,38,42)(H,41,46)(H,37,39,40)
InChIKeyYZSRNXIMFKSHQS-UHFFFAOYSA-N
MW646.68 g/mol
LogP5.22
Rot. Bonds10

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

4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 130250835) has the molecular formula C32H33F3N10O2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID130250835
Molecular FormulaC32H33F3N10O2
Molecular Weight646.68 g/mol
Exact Mass646.27
IUPAC Name4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-n3cncc3C)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C32H33F3N10O2/c1-21-3-4-23(30(46)41-24-5-6-27(25(16-24)32(33,34)35)45-20-36-18-22(45)2)15-26(21)42-31-38-8-10-44(31)29-17-28(39-19-40-29)37-7-9-43-11-13-47-14-12-43/h3-6,8,10,15-20H,7,9,11-14H2,1-2H3,(H,38,42)(H,41,46)(H,37,39,40)
InChIKeyYZSRNXIMFKSHQS-UHFFFAOYSA-N
XLogP5.22
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 130250835) is 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(-n3cncc3C)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is YZSRNXIMFKSHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N10O2/c1-21-3-4-23(30(46)41-24-5-6-27(25(16-24)32(33,34)35)45-20-36-18-22(45)2)15-26(21)42-31-38-8-10-44(31)29-17-28(39-19-40-29)37-7-9-43-11-13-47-14-12-43/h3-6,8,10,15-20H,7,9,11-14H2,1-2H3,(H,38,42)(H,41,46)(H,37,39,40).
What are the key properties of 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]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 4-methyl-N-[4-(5-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 130250835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).