4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide

C28H24FN7OS — CID 158481465

About 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide

4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 158481465) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide
• PubChem CID: 158481465
• Molecular Formula: C28H24FN7OS
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide
• SMILES: C=S(C)c1nc(-c2ccc(F)cc2)c(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)[nH]1
• InChI: InChI=1S/C28H24FN7OS/c1-17-6-11-21(15-23(17)34-27-31-14-12-22(33-27)19-5-4-13-30-16-19)32-26(37)25-24(35-28(36-25)38(2)3)18-7-9-20(29)10-8-18/h4-16H,2H2,1,3H3,(H,32,37)(H,35,36)(H,31,33,34)
• InChIKey: ZVWCKCXCSKUJPK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide?

The IUPAC name of 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide (CID 158481465) is 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide.

What is the SMILES notation for 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide?

The canonical SMILES for 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide is C=S(C)c1nc(-c2ccc(F)cc2)c(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)[nH]1.

What is the InChIKey of 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide?

The InChIKey is ZVWCKCXCSKUJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7OS/c1-17-6-11-21(15-23(17)34-27-31-14-12-22(33-27)19-5-4-13-30-16-19)32-26(37)25-24(35-28(36-25)38(2)3)18-7-9-20(29)10-8-18/h4-16H,2H2,1,3H3,(H,32,37)(H,35,36)(H,31,33,34).

What are the key properties of 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide?

4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-2-[methyl(methylidene)-λ4-sulfanyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 158481465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).