3-[[4-[3-(cyclobutylcarbonylamino)propylamino]-5-cyclopropyl-pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 3-[[4-[3-(cyclobutylcarbonylamino)propylamino]-5-cyclopropyl-pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropyl-pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[4-[3-[[cyclobutyl(oxo)methyl]amino]propylamino]-5-cyclopropyl-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropyl-pyrimidin-2-yl]amino]benzoic acid Formula: C22H27N5O3 MolecularWeight: 409.48148

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C22H27N5O3/c28-20(15-4-1-5-15)24-11-3-10-23-19-18(14-8-9-14)13-25-22(27-19)26-17-7-2-6-16(12-17)21(29)30/h2,6-7,12-15H,1,3-5,8-11H2,(H,24,28)(H,29,30)(H2,23,25,26,27)