(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C28H37FN6O5S — CID 118881386

IUPAC(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(S(C)(=O)=O)C4)n2)c1
InChIInChI=1S/C28H37FN6O5S/c1-17-25(24-18(2)33-40-19(24)3)31-26(22-12-21(6-7-23(22)29)39-14-20(36)13-30-4)32-27(17)34-10-8-28(9-11-34)15-35(16-28)41(5,37)38/h6-7,12,20,30,36H,8-11,13-16H2,1-5H3/t20-/m0/s1
InChIKeyXHYKHYAYAHLAGW-FQEVSTJZSA-N
MW588.71 g/mol
LogP2.68
Rot. Bonds9

About (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881386) has the molecular formula C28H37FN6O5S and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881386
Molecular FormulaC28H37FN6O5S
Molecular Weight588.71 g/mol
Exact Mass588.25
IUPAC Name(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(S(C)(=O)=O)C4)n2)c1
InChIInChI=1S/C28H37FN6O5S/c1-17-25(24-18(2)33-40-19(24)3)31-26(22-12-21(6-7-23(22)29)39-14-20(36)13-30-4)32-27(17)34-10-8-28(9-11-34)15-35(16-28)41(5,37)38/h6-7,12,20,30,36H,8-11,13-16H2,1-5H3/t20-/m0/s1
InChIKeyXHYKHYAYAHLAGW-FQEVSTJZSA-N
XLogP2.68
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881386) is (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(S(C)(=O)=O)C4)n2)c1.
What is the InChIKey of (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XHYKHYAYAHLAGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37FN6O5S/c1-17-25(24-18(2)33-40-19(24)3)31-26(22-12-21(6-7-23(22)29)39-14-20(36)13-30-4)32-27(17)34-10-8-28(9-11-34)15-35(16-28)41(5,37)38/h6-7,12,20,30,36H,8-11,13-16H2,1-5H3/t20-/m0/s1.
What are the key properties of (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 588.71 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).