6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal

C29H36ClFN6O3 — CID 163502288

About 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal

6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal (PubChem CID 163502288) has the molecular formula C29H36ClFN6O3 and a molecular weight of 571.10 g/mol. Its IUPAC name is 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal.

Molecular Properties

• Compound Name: 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal
• PubChem CID: 163502288
• Molecular Formula: C29H36ClFN6O3
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.25
• IUPAC Name: 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal
• SMILES: CC(C)n1cc(-c2ccnc(NC3CCC(NCC(CCCCl)C(=O)C=O)CC3)n2)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C29H36ClFN6O3/c1-19(2)36-17-26(37(29(36)40)24-11-5-21(31)6-12-24)25-13-15-32-28(35-25)34-23-9-7-22(8-10-23)33-16-20(4-3-14-30)27(39)18-38/h5-6,11-13,15,17-20,22-23,33H,3-4,7-10,14,16H2,1-2H3,(H,32,34,35)
• InChIKey: CVUDFPVSPHJTKT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?

The IUPAC name of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal (CID 163502288) is 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal.

What is the SMILES notation for 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?

The canonical SMILES for 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal is CC(C)n1cc(-c2ccnc(NC3CCC(NCC(CCCCl)C(=O)C=O)CC3)n2)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?

The InChIKey is CVUDFPVSPHJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O3/c1-19(2)36-17-26(37(29(36)40)24-11-5-21(31)6-12-24)25-13-15-32-28(35-25)34-23-9-7-22(8-10-23)33-16-20(4-3-14-30)27(39)18-38/h5-6,11-13,15,17-20,22-23,33H,3-4,7-10,14,16H2,1-2H3,(H,32,34,35).

What are the key properties of 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal?

6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal has a molecular weight of 571.10 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[[4-[[4-[3-(4-fluorophenyl)-2-oxo-1-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-2-oxohexanal is sourced from PubChem (CID 163502288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).