(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide

C17H22ClFN4O2S — CID 131741287

About (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 131741287) has the molecular formula C17H22ClFN4O2S and a molecular weight of 400.91 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 131741287
• Molecular Formula: C17H22ClFN4O2S
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.11
• IUPAC Name: (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
• SMILES: CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ncc(N)cn2)c1F
• InChI: InChI=1S/C17H22ClFN4O2S/c1-5-13(23-26(24)17(2,3)4)11-6-7-12(18)15(14(11)19)25-16-21-8-10(20)9-22-16/h6-9,13,23H,5,20H2,1-4H3/t13-,26-/m1/s1
• InChIKey: MFGWATHRQFNHCC-ZBSNKRKSSA-N
• XLogP: 4.15
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide (CID 131741287) is (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide is CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ncc(N)cn2)c1F.

What is the InChIKey of (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

The InChIKey is MFGWATHRQFNHCC-ZBSNKRKSSA-N. The full InChI is InChI=1S/C17H22ClFN4O2S/c1-5-13(23-26(24)17(2,3)4)11-6-7-12(18)15(14(11)19)25-16-21-8-10(20)9-22-16/h6-9,13,23H,5,20H2,1-4H3/t13-,26-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 400.91 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131741287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).