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

C28H28ClF3N8O2 — CID 58973074

IUPAC4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C28H28ClF3N8O2/c1-18-2-4-20(37-26(41)19-3-5-22(29)21(14-19)28(30,31)32)15-23(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/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36)
InChIKeyXJVPQTZGFDCLHC-UHFFFAOYSA-N
MW601.03 g/mol
LogP5.38
Rot. Bonds9

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

4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58973074) has the molecular formula C28H28ClF3N8O2 and a molecular weight of 601.03 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58973074
Molecular FormulaC28H28ClF3N8O2
Molecular Weight601.03 g/mol
Exact Mass600.20
IUPAC Name4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C28H28ClF3N8O2/c1-18-2-4-20(37-26(41)19-3-5-22(29)21(14-19)28(30,31)32)15-23(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/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36)
InChIKeyXJVPQTZGFDCLHC-UHFFFAOYSA-N
XLogP5.38
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.03
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)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 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58973074) is 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XJVPQTZGFDCLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8O2/c1-18-2-4-20(37-26(41)19-3-5-22(29)21(14-19)28(30,31)32)15-23(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/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36).
What are the key properties of 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.03 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).