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

C29H30ClF3N8O2 — CID 68560699

IUPACN-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)CF)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C29H30ClF3N8O2/c1-19-2-3-20(27(42)38-21-4-5-23(30)22(15-21)29(32,33)17-31)14-24(19)39-28-35-7-9-41(28)26-16-25(36-18-37-26)34-6-8-40-10-12-43-13-11-40/h2-5,7,9,14-16,18H,6,8,10-13,17H2,1H3,(H,35,39)(H,38,42)(H,34,36,37)
InChIKeyFZWDYNPKECLTRA-UHFFFAOYSA-N
MW615.06 g/mol
LogP5.43
Rot. Bonds11

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

N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 68560699) has the molecular formula C29H30ClF3N8O2 and a molecular weight of 615.06 g/mol. Its IUPAC name is N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID68560699
Molecular FormulaC29H30ClF3N8O2
Molecular Weight615.06 g/mol
Exact Mass614.21
IUPAC NameN-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)CF)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C29H30ClF3N8O2/c1-19-2-3-20(27(42)38-21-4-5-23(30)22(15-21)29(32,33)17-31)14-24(19)39-28-35-7-9-41(28)26-16-25(36-18-37-26)34-6-8-40-10-12-43-13-11-40/h2-5,7,9,14-16,18H,6,8,10-13,17H2,1H3,(H,35,39)(H,38,42)(H,34,36,37)
InChIKeyFZWDYNPKECLTRA-UHFFFAOYSA-N
XLogP5.43
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]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 N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 68560699) is N-[4-chloro-3-(1,1,2-trifluoroethyl)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-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)CF)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is FZWDYNPKECLTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N8O2/c1-19-2-3-20(27(42)38-21-4-5-23(30)22(15-21)29(32,33)17-31)14-24(19)39-28-35-7-9-41(28)26-16-25(36-18-37-26)34-6-8-40-10-12-43-13-11-40/h2-5,7,9,14-16,18H,6,8,10-13,17H2,1H3,(H,35,39)(H,38,42)(H,34,36,37).
What are the key properties of N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide has a molecular weight of 615.06 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,1,2-trifluoroethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 68560699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).