3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide

C27H34Cl2N8O — CID 20814652

About 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide

3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide (PubChem CID 20814652) has the molecular formula C27H34Cl2N8O and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide
• PubChem CID: 20814652
• Molecular Formula: C27H34Cl2N8O
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.22
• IUPAC Name: 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(N2CCNCC2)n1
• InChI: InChI=1S/C27H34Cl2N8O/c28-21-7-6-20(22(29)15-21)17-32-26(38)23(14-19-4-2-1-3-5-19)33-24-16-25(37-13-10-31-18-37)35-27(34-24)36-11-8-30-9-12-36/h6-7,10,13,15-16,18-19,23,30H,1-5,8-9,11-12,14,17H2,(H,32,38)(H,33,34,35)
• InChIKey: YYQUTIQHDLJVAE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide (CID 20814652) is 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide.

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

The canonical SMILES for 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide is O=C(NCc1ccc(Cl)cc1Cl)C(CC1CCCCC1)Nc1cc(-n2ccnc2)nc(N2CCNCC2)n1.

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

The InChIKey is YYQUTIQHDLJVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N8O/c28-21-7-6-20(22(29)15-21)17-32-26(38)23(14-19-4-2-1-3-5-19)33-24-16-25(37-13-10-31-18-37)35-27(34-24)36-11-8-30-9-12-36/h6-7,10,13,15-16,18-19,23,30H,1-5,8-9,11-12,14,17H2,(H,32,38)(H,33,34,35).

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

3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide has a molecular weight of 557.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 20814652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).