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

C17H22ClFN4O2S — CID 131741287

IUPAC(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ncc(N)cn2)c1F
InChIInChI=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
InChIKeyMFGWATHRQFNHCC-ZBSNKRKSSA-N
MW400.91 g/mol
LogP4.15
Rot. Bonds6

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 CID131741287
Molecular FormulaC17H22ClFN4O2S
Molecular Weight400.91 g/mol
Exact Mass400.11
IUPAC Name(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ncc(N)cn2)c1F
InChIInChI=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
InChIKeyMFGWATHRQFNHCC-ZBSNKRKSSA-N
XLogP4.15
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).