N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C25H18ClF3N6O2 — CID 71556006

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESNc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)c1
InChIInChI=1S/C25H18ClF3N6O2/c26-21-8-7-18(33-22(36)14-3-1-4-15(9-14)25(27,28)29)11-20(21)23(37)34-19-12-31-24(32-13-19)35-17-6-2-5-16(30)10-17/h1-13H,30H2,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeySZPYYODEJBXPSJ-UHFFFAOYSA-N
MW526.91 g/mol
LogP5.98
Rot. Bonds6

About N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71556006) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID71556006
Molecular FormulaC25H18ClF3N6O2
Molecular Weight526.91 g/mol
Exact Mass526.11
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESNc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)c1
InChIInChI=1S/C25H18ClF3N6O2/c26-21-8-7-18(33-22(36)14-3-1-4-15(9-14)25(27,28)29)11-20(21)23(37)34-19-12-31-24(32-13-19)35-17-6-2-5-16(30)10-17/h1-13H,30H2,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeySZPYYODEJBXPSJ-UHFFFAOYSA-N
XLogP5.98
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]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-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 71556006) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)cn2)c1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is SZPYYODEJBXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c26-21-8-7-18(33-22(36)14-3-1-4-15(9-14)25(27,28)29)11-20(21)23(37)34-19-12-31-24(32-13-19)35-17-6-2-5-16(30)10-17/h1-13H,30H2,(H,33,36)(H,34,37)(H,31,32,35).
What are the key properties of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 526.91 g/mol, XLogP of 5.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71556006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).