N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C26H29F3N6O3S — CID 164580940

About N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 164580940) has the molecular formula C26H29F3N6O3S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 164580940
• Molecular Formula: C26H29F3N6O3S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: [H]/N=C(\C)c1c(N)nc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)c(F)c2)nc1OC1CCN(C(C)C)CC1
• InChI: InChI=1S/C26H29F3N6O3S/c1-14(2)35-10-8-18(9-11-35)38-26-23(15(3)30)24(31)32-25(33-26)16-4-7-21(20(29)12-16)34-39(36,37)22-13-17(27)5-6-19(22)28/h4-7,12-14,18,30,34H,8-11H2,1-3H3,(H2,31,32,33)/b30-15+
• InChIKey: JJKBBBJHIZHTND-FJEPWZHXSA-N
• XLogP: 4.58
• TPSA: 134.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 164580940) is N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is [H]/N=C(\C)c1c(N)nc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3F)c(F)c2)nc1OC1CCN(C(C)C)CC1.

What is the InChIKey of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is JJKBBBJHIZHTND-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H29F3N6O3S/c1-14(2)35-10-8-18(9-11-35)38-26-23(15(3)30)24(31)32-25(33-26)16-4-7-21(20(29)12-16)34-39(36,37)22-13-17(27)5-6-19(22)28/h4-7,12-14,18,30,34H,8-11H2,1-3H3,(H2,31,32,33)/b30-15+.

What are the key properties of N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 562.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-2-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 164580940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).