N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide

C28H26FN5O3S — CID 59684745

About N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide

N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 59684745) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
• PubChem CID: 59684745
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5ccccc5)CC4)c(F)c3)c(OC)n2)c1
• InChI: InChI=1S/C28H26FN5O3S/c1-37-25-22(17-31-27(34-25)32-20-9-6-10-21(16-20)38(2,30)36)18-11-12-24(23(29)15-18)33-26(35)28(13-14-28)19-7-4-3-5-8-19/h3-12,15-17,30H,13-14H2,1-2H3,(H,33,35)(H,31,32,34)
• InChIKey: OFOIQDODJVVEDX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 117.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide (CID 59684745) is N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)C4(c5ccccc5)CC4)c(F)c3)c(OC)n2)c1.

What is the InChIKey of N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?

The InChIKey is OFOIQDODJVVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-37-25-22(17-31-27(34-25)32-20-9-6-10-21(16-20)38(2,30)36)18-11-12-24(23(29)15-18)33-26(35)28(13-14-28)19-7-4-3-5-8-19/h3-12,15-17,30H,13-14H2,1-2H3,(H,33,35)(H,31,32,34).

What are the key properties of N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide?

N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59684745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).