2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine

C26H30ClFN6OS — CID 164580778

About 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine

2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine (PubChem CID 164580778) has the molecular formula C26H30ClFN6OS and a molecular weight of 529.09 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
• PubChem CID: 164580778
• Molecular Formula: C26H30ClFN6OS
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
• SMILES: [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1OC1CCN(C(C)C)CC1
• InChI: InChI=1S/C26H30ClFN6OS/c1-15(2)34-12-10-20(11-13-34)35-26-23(16(3)29)24(30)31-25(32-26)17-4-7-19(8-5-17)33-36-22-14-18(27)6-9-21(22)28/h4-9,14-15,20,29,33H,10-13H2,1-3H3,(H2,30,31,32)/b29-16+
• InChIKey: RAPRJHRRJWMEES-MUFRIFMGSA-N
• XLogP: 6.28
• TPSA: 100.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?

The IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine (CID 164580778) is 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine.

What is the SMILES notation for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?

The canonical SMILES for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1OC1CCN(C(C)C)CC1.

What is the InChIKey of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?

The InChIKey is RAPRJHRRJWMEES-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H30ClFN6OS/c1-15(2)34-12-10-20(11-13-34)35-26-23(16(3)29)24(30)31-25(32-26)17-4-7-19(8-5-17)33-36-22-14-18(27)6-9-21(22)28/h4-9,14-15,20,29,33H,10-13H2,1-3H3,(H2,30,31,32)/b29-16+.

What are the key properties of 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine?

2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine has a molecular weight of 529.09 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine is sourced from PubChem (CID 164580778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).