(2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane

C18H19FN4O2S — CID 162151654

IUPAC(2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane
SMILESC[C@@H](CO)Oc1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.S
InChIInChI=1S/C18H17FN4O2.H2S/c1-11(10-24)25-17-15(3-2-6-21-17)12-4-5-14(16(19)7-12)13-8-22-18(20)23-9-13;/h2-9,11,24H,10H2,1H3,(H2,20,22,23);1H2/t11-;/m0./s1
InChIKeyZLHFVOXXDLSWPL-MERQFXBCSA-N
MW374.44 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane

(2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane (PubChem CID 162151654) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane.

Molecular Properties

Compound Name(2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane
PubChem CID162151654
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name(2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane
SMILESC[C@@H](CO)Oc1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.S
InChIInChI=1S/C18H17FN4O2.H2S/c1-11(10-24)25-17-15(3-2-6-21-17)12-4-5-14(16(19)7-12)13-8-22-18(20)23-9-13;/h2-9,11,24H,10H2,1H3,(H2,20,22,23);1H2/t11-;/m0./s1
InChIKeyZLHFVOXXDLSWPL-MERQFXBCSA-N
XLogP2.80
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane?
The IUPAC name of (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane (CID 162151654) is (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane.
What is the SMILES notation for (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane?
The canonical SMILES for (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane is C[C@@H](CO)Oc1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.S.
What is the InChIKey of (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane?
The InChIKey is ZLHFVOXXDLSWPL-MERQFXBCSA-N. The full InChI is InChI=1S/C18H17FN4O2.H2S/c1-11(10-24)25-17-15(3-2-6-21-17)12-4-5-14(16(19)7-12)13-8-22-18(20)23-9-13;/h2-9,11,24H,10H2,1H3,(H2,20,22,23);1H2/t11-;/m0./s1.
What are the key properties of (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane?
(2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane has a molecular weight of 374.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propan-1-ol;sulfane is sourced from PubChem (CID 162151654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).