[5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde

C25H25F2IN8OS — CID 145012799

About [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde

[5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde (PubChem CID 145012799) has the molecular formula C25H25F2IN8OS and a molecular weight of 650.50 g/mol. Its IUPAC name is [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde.

Molecular Properties

• Compound Name: [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde
• PubChem CID: 145012799
• Molecular Formula: C25H25F2IN8OS
• Molecular Weight: 650.50 g/mol
• Exact Mass: 650.09
• IUPAC Name: [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde
• SMILES: CNC1CCCC(Nc2nc(-c3cn(SI)c4c(F)cc(C#N)cc34)ncc2F)C1.Cn1cnc(C=O)c1
• InChI: InChI=1S/C20H19F2IN6S.C5H6N2O/c1-25-12-3-2-4-13(7-12)27-20-17(22)9-26-19(28-20)15-10-29(30-23)18-14(15)5-11(8-24)6-16(18)21;1-7-2-5(3-8)6-4-7/h5-6,9-10,12-13,25H,2-4,7H2,1H3,(H,26,27,28);2-4H,1H3
• InChIKey: PFMOUQWETPLJMM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde?

The IUPAC name of [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde (CID 145012799) is [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde.

What is the SMILES notation for [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde?

The canonical SMILES for [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde is CNC1CCCC(Nc2nc(-c3cn(SI)c4c(F)cc(C#N)cc34)ncc2F)C1.Cn1cnc(C=O)c1.

What is the InChIKey of [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde?

The InChIKey is PFMOUQWETPLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2IN6S.C5H6N2O/c1-25-12-3-2-4-13(7-12)27-20-17(22)9-26-19(28-20)15-10-29(30-23)18-14(15)5-11(8-24)6-16(18)21;1-7-2-5(3-8)6-4-7/h5-6,9-10,12-13,25H,2-4,7H2,1H3,(H,26,27,28);2-4H,1H3.

What are the key properties of [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde?

[5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde has a molecular weight of 650.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyano-7-fluoro-3-[5-fluoro-4-[[3-(methylamino)cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite;1-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 145012799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).