methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate

C32H35Cl2N7O3 — CID 20814725

About methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate

methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate (PubChem CID 20814725) has the molecular formula C32H35Cl2N7O3 and a molecular weight of 636.58 g/mol. Its IUPAC name is methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
• PubChem CID: 20814725
• Molecular Formula: C32H35Cl2N7O3
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.22
• IUPAC Name: methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNc2nc(NC(CC3CCCCC3)C(=O)NCc3ccc(Cl)cc3Cl)cc(-n3ccnc3)n2)cc1
• InChI: InChI=1S/C32H35Cl2N7O3/c1-44-31(43)23-9-7-22(8-10-23)18-37-32-39-28(17-29(40-32)41-14-13-35-20-41)38-27(15-21-5-3-2-4-6-21)30(42)36-19-24-11-12-25(33)16-26(24)34/h7-14,16-17,20-21,27H,2-6,15,18-19H2,1H3,(H,36,42)(H2,37,38,39,40)
• InChIKey: BSKLYHPTCKBUTK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate (CID 20814725) is methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(NC(CC3CCCCC3)C(=O)NCc3ccc(Cl)cc3Cl)cc(-n3ccnc3)n2)cc1.

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

The InChIKey is BSKLYHPTCKBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N7O3/c1-44-31(43)23-9-7-22(8-10-23)18-37-32-39-28(17-29(40-32)41-14-13-35-20-41)38-27(15-21-5-3-2-4-6-21)30(42)36-19-24-11-12-25(33)16-26(24)34/h7-14,16-17,20-21,27H,2-6,15,18-19H2,1H3,(H,36,42)(H2,37,38,39,40).

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

methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate has a molecular weight of 636.58 g/mol, XLogP of 6.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 20814725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).