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

C31H37FN8O2S — CID 170031019

IUPAC(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-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(-c3ccn(C)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C31H37FN8O2S/c1-5-6-8-20-28(38-42-29(20)19-9-7-10-25-27(19)21(15-33)30(34)43-25)31-35-23(22-11-12-40(4)37-22)14-26(36-31)41-17(2)24-13-18(32)16-39(24)3/h11-12,14,17-19,24H,5-10,13,16,34H2,1-4H3/t17-,18+,19-,24-/m0/s1
InChIKeyCWUOXGVFRWUPDC-YDLHNXBPSA-N
MW604.76 g/mol
LogP5.67
Rot. Bonds9

About (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170031019) has the molecular formula C31H37FN8O2S and a molecular weight of 604.76 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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID170031019
Molecular FormulaC31H37FN8O2S
Molecular Weight604.76 g/mol
Exact Mass604.27
IUPAC Name(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-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(-c3ccn(C)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C31H37FN8O2S/c1-5-6-8-20-28(38-42-29(20)19-9-7-10-25-27(19)21(15-33)30(34)43-25)31-35-23(22-11-12-40(4)37-22)14-26(36-31)41-17(2)24-13-18(32)16-39(24)3/h11-12,14,17-19,24H,5-10,13,16,34H2,1-4H3/t17-,18+,19-,24-/m0/s1
InChIKeyCWUOXGVFRWUPDC-YDLHNXBPSA-N
XLogP5.67
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170031019) is (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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(-c3ccn(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-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is CWUOXGVFRWUPDC-YDLHNXBPSA-N. The full InChI is InChI=1S/C31H37FN8O2S/c1-5-6-8-20-28(38-42-29(20)19-9-7-10-25-27(19)21(15-33)30(34)43-25)31-35-23(22-11-12-40(4)37-22)14-26(36-31)41-17(2)24-13-18(32)16-39(24)3/h11-12,14,17-19,24H,5-10,13,16,34H2,1-4H3/t17-,18+,19-,24-/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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 604.76 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).