(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C30H36FN9O2S — CID 170031025

IUPAC(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(-c3cnn(C)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H36FN9O2S/c1-5-6-8-19-27(38-42-28(19)18-9-7-10-24-26(18)20(13-32)29(33)43-24)30-35-21(22-14-34-40(4)37-22)12-25(36-30)41-16(2)23-11-17(31)15-39(23)3/h12,14,16-18,23H,5-11,15,33H2,1-4H3/t16-,17+,18-,23-/m0/s1
InChIKeyXKAONBHUIBVDEN-FXKZBUDASA-N
MW605.74 g/mol
LogP5.06
Rot. Bonds9

About (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170031025) has the molecular formula C30H36FN9O2S and a molecular weight of 605.74 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID170031025
Molecular FormulaC30H36FN9O2S
Molecular Weight605.74 g/mol
Exact Mass605.27
IUPAC Name(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(-c3cnn(C)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H36FN9O2S/c1-5-6-8-19-27(38-42-28(19)18-9-7-10-24-26(18)20(13-32)29(33)43-24)30-35-21(22-14-34-40(4)37-22)12-25(36-30)41-16(2)23-11-17(31)15-39(23)3/h12,14,16-18,23H,5-11,15,33H2,1-4H3/t16-,17+,18-,23-/m0/s1
InChIKeyXKAONBHUIBVDEN-FXKZBUDASA-N
XLogP5.06
TPSA144.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170031025) is (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(-c3cnn(C)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is XKAONBHUIBVDEN-FXKZBUDASA-N. The full InChI is InChI=1S/C30H36FN9O2S/c1-5-6-8-19-27(38-42-28(19)18-9-7-10-24-26(18)20(13-32)29(33)43-24)30-35-21(22-14-34-40(4)37-22)12-25(36-30)41-16(2)23-11-17(31)15-39(23)3/h12,14,16-18,23H,5-11,15,33H2,1-4H3/t16-,17+,18-,23-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 605.74 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170031025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).