3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid

C31H34ClN7O3 — CID 20814565

About 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid

3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid (PubChem CID 20814565) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
• PubChem CID: 20814565
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(CNc2nc(NC(CC3CCCCC3)C(=O)NCc3ccc(Cl)cc3)cc(-n3ccnc3)n2)c1
• InChI: InChI=1S/C31H34ClN7O3/c32-25-11-9-22(10-12-25)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-31(37-27)35-19-23-7-4-8-24(15-23)30(41)42/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H,41,42)(H2,35,36,37,38)
• InChIKey: PNTBBEZUIZPJOW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 134.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid (CID 20814565) is 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2nc(NC(CC3CCCCC3)C(=O)NCc3ccc(Cl)cc3)cc(-n3ccnc3)n2)c1.

What is the InChIKey of 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?

The InChIKey is PNTBBEZUIZPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O3/c32-25-11-9-22(10-12-25)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-31(37-27)35-19-23-7-4-8-24(15-23)30(41)42/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H,41,42)(H2,35,36,37,38).

What are the key properties of 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?

3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid has a molecular weight of 588.11 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 20814565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).